- phenixbb - phenix-online.org

question about constrain ncs
by crystallogrphy 06 Oct '09

06 Oct '09

Hi, I am refining a 3.6A data set. There are 5 monomers per asymetric unit. I am considering to use constrained NCS to increase the ratio of reflection/parameter. Does phenix.refine has a script to put contrained ncs or I just use simple_ncs_from_pdb to determine the best NCS?

3 3

Latest phenix from command line
by Graeme Winter 05 Oct '09

05 Oct '09

Hi Folks, I'm one of those people who use the command-line for everything, and I just found my "phenix mad spell" phenix.autosol sites=8 atom_type=Se infl.data=TS03_12287_free.mtz \ infl.f_prime=-9.9 infl.f_double_prime=3.9 low.data=TS03_12287_free.mtz \ low.f_prime=-3.3 low.f_double_prime=0.5 \ infl.labels='F_INFL SIGF_INFL DANO_INFL SIGDANO_INFL' \ low.labels='F_LREM SIGF_LREM DANO_LREM SIGDANO_LREM' no longer appears to work: Traceback (most recent call last): File "/dls_sw/apps/phenix/1.5-2c/phenix-1.5-2/phenix/phenix/command_line/autosol.py", line 585, in <module> run_autosol=run_autosol(args=sys.argv[1:]) File "/dls_sw/apps/phenix/1.5-2c/phenix-1.5-2/phenix/phenix/autosol/wizard_command_line.py", line 300, in __init__ self.Sorry(line) File "/dls_sw/apps/phenix/1.5-2c/phenix-1.5-2/phenix/phenix/autosol/wizard_command_line.py", line 1238, in Sorry raise AssertionError,e AssertionError: Sorry, unknown file or keyword: infl.data=TS03_12287_free.mtz Possibilities... (use 'phenix.autosol --help all' to get full help): general.data_quality=TS03_12287_free.mtz data=TS03_12287_free.mtz Looked at the doc and saw: MAD dataset The inputs for a MAD dataset need to specify f_prime and f_double_prime for each wavelength. You can use a parameters file "mad.eff" to input MAD data. You run it with "phenix.autosol mad.eff". Here is an example of a parameters file for a MAD dataset. You can set many additional parameters as well (see the list at the end of this document). autosol { seq_file = seq.dat sites = 2 atom_type = Se wavelength { data = peak.sca lambda = .9798 f_prime = -8.0 f_double_prime = 4.5 } wavelength { data = inf.sca lambda = .9792 f_prime = -9.0 f_double_prime = 1.5 } So I make mad.eff from information above, then -bash-3.2$ phenix.autosol mad.eff Traceback (most recent call last): File "/dls_sw/apps/phenix/1.5-2c/phenix-1.5-2/phenix/phenix/command_line/autosol.py", line 585, in <module> run_autosol=run_autosol(args=sys.argv[1:]) File "/dls_sw/apps/phenix/1.5-2c/phenix-1.5-2/phenix/phenix/autosol/wizard_command_line.py", line 155, in __init__ self.process_wizard_params(args) File "/dls_sw/apps/phenix/1.5-2c/phenix-1.5-2/phenix/phenix/command_line/autosol.py", line 562, in process_wizard_params self.Sorry("Unrecognized file or keyword: "+str(arg)) File "/dls_sw/apps/phenix/1.5-2c/phenix-1.5-2/phenix/phenix/autosol/wizard_command_line.py", line 1238, in Sorry raise AssertionError,e AssertionError: Unrecognized file or keyword: mad.eff As listed in the instructions. Any clues, anyone? Many thanks in advance, Graeme

2 2

PHENIX parallel computing?
by Joe Krahn 03 Oct '09

03 Oct '09

A parallel version of PHENIX was discussed before. I know that parallelization of refinement is difficult, and probably not worth the effort when there is still a lot of function/methods work. However, running parallel independent tasks could pay off without a lot of work. For example, optimization of WXU and WXC can spawn multiple tasks with different test weights. Annealing tasks could also run multiple jobs, and pick the best result, or even merge results based on real-space fit analysis. Joe Krahn

2 1

Does PHENIX exclude Rfree reflections in maps?
by Joe Krahn 03 Oct '09

03 Oct '09

Does PHENIX exclude R-free reflections when computing maps? IMHO, it is bad to use test reflections in maps, or anywhere else other than computing R-free, but opinions vary. If some people still want test reflections in maps, maybe it could be an option. Thanks, Joe Krahn

8 11

installing phenix 1.5-2
by Tirumala Kumar Chowdary 02 Oct '09

02 Oct '09

Hi, My 1.5-2 build installation is failing with this error 'installing binary components making directory build-binary/intel-linux-2.6-x86_64/beryl/tmp/binary gzip: /nfs/home/chowdary/Download/phenix-installer-1.5-2/bundles/bundle-1.5-2-intel-linux-2.6-x86_64.tar.gz: invalid compressed data--format violated finding installed versions finding binary versions cat: build/intel-linux-2.6-x86_64/version: No such file or directory no pre-existing binary components detected installing new binary package configuring PHENIX components Error configuring: see /nfs/home/chowdary/Download/phenix-installer-1.5-2/build-binary/intel-linux-2.6-x86_64/beryl/log/binary.log for details' and the log file shows this error. /bin/tar: Unexpected EOF in archive /bin/tar: Unexpected EOF in archive /bin/tar: Error is not recoverable: exiting now /nfs/home/chowdary/Download/phenix-installer-1.5-2/bin/install-from-binary: line 349: /nfs/home/chowdary/phenix/phenix-1.5-2/build/intel-linux-2.6-x86_64/base/bin/python: No such file or directory. Earlier builds (1.4.175) are installing and running fine on the same machine. Help please.. Tirumal

2 1

RESOLVE question
by Peter Grey 01 Oct '09

01 Oct '09

Hello, We use iterative cycles of manual building (coot) - refinement (phenix) - density modification to improve maps for the next building step (RESOLVE). Should we use FMODEL,PHIFMODEL from phenix or FCALC,PHIFCALC in the input to RESOLVE. MODEL structure factors are closer to experimental ones but are they better for density modification purposes ? I think that if the program uses , as in DM, only Fobs and phases to calculate the maps then PHIFCALC is better (no contribution of solvent) but if the programs calculates 2Fo-Fc maps then FMODEL,PHIFMODEL is better since it was shown that these maps are beter when bulk solvent correction is used. Could you please comment whether this reasoning is correct and give information as to which is the case in resolve. Thanks, -- Peter

2 2

Re: [phenixbb] refining sugars
by Jose M Casasnovas 01 Oct '09

01 Oct '09

Dear Ralf. I just solved the problem with the sugar refinement. Somehow the way the BETA1-4 cif defines the link is in the reverse order to the NAG-ASN cif link (at least to way I was used to do it). In the NAG-ASN cif, residue_selection_1 in the phenix.refine input must be the NAG and residue_selection_2 the ASN, such as I was used to do in CNS. However, the BETA1-4 cifs follows the opposite way: residue_selection_1 must be the first sugar residue (linked through O4) and residue_selection_2 the second sugar (linked through the C1), which is the most distant residue to the Asn. Thanks so much for your help and to all who sent comments and suggestions. Jose M Casasnovas -- Centro Nacional de Biotecnología (lab. B16) CSIC, Campus UAM Darwin 3 28049 Madrid Spain Ph. 34 915854917(8) Fax. 34 915854506 email: jcasasnovas(a)cnb.csic.es

2 1

Re: [phenixbb] refining sugars
by Engin Ozkan 30 Sep '09

30 Sep '09

I just answered Jose's question on this yesterday. The reason you are having trouble is that there is no NAG-NAG link. It is a BETA1-4. Read the post to see what data_link names are allowed, and use them for your sugars. Below is a copy-paste of my post from yesterday: >That's because there is no such data link as NAG-NAG-B-D. Instead, you >should use a BETA1-4 link. This is similar to what CNS used, if you are >familiar with that (I think it was B14 in CNS). >If you want to know where all the phenix link definitions are, type > >phenix.where_mon_lib_list_cif > >and read the file that's listed. > >It is good to read this to know which residue selection is selection_1 >and which is selection_2. In it you'll see this or something like this. > >data_link_BETA1-4 ># >loop_ >_chem_link_bond.link_id >_chem_link_bond.atom_1_comp_id >_chem_link_bond.atom_id_1 >_chem_link_bond.atom_2_comp_id >_chem_link_bond.atom_id_2 >_chem_link_bond.type >_chem_link_bond.value_dist >_chem_link_bond.value_dist_esd > BETA1-4 1 O4 2 C1 single 1.439 0.020 >loop_ >_chem_link_angle.link_id >_chem_link_angle.atom_1_comp_id >_chem_link_angle.atom_id_1 >_chem_link_angle.atom_2_comp_id >_chem_link_angle.atom_id_2 >_chem_link_angle.atom_3_comp_id >_chem_link_angle.atom_id_3 >_chem_link_angle.value_angle >_chem_link_angle.value_angle_esd > BETA1-4 1 C4 1 O4 2 C1 108.700 3.000 > BETA1-4 1 O4 2 C1 2 O5 112.300 3.000 > BETA1-4 1 O4 2 C1 2 C2 109.470 3.000 > BETA1-4 1 O4 2 C1 2 H1 109.470 3.000 >loop_ >_chem_link_tor.link_id >_chem_link_tor.id >_chem_link_tor.atom_1_comp_id >_chem_link_tor.atom_id_1 >_chem_link_tor.atom_2_comp_id >_chem_link_tor.atom_id_2 >_chem_link_tor.atom_3_comp_id >_chem_link_tor.atom_id_3 >_chem_link_tor.atom_4_comp_id >_chem_link_tor.atom_id_4 >_chem_link_tor.value_angle >_chem_link_tor.value_angle_esd >_chem_link_tor.period > BETA1-4 BETA_1 1 O4 2 C1 2 C2 2 C3 0.00 20.0 1 > BETA1-4 BETA_2 1 C4 1 O4 2 C1 2 C2 0.00 20.0 1 > BETA1-4 BETA_3 1 C3 1 C4 1 O4 2 C1 0.00 20.0 1 >loop_ >_chem_link_chir.link_id >_chem_link_chir.atom_centre_comp_id >_chem_link_chir.atom_id_centre >_chem_link_chir.atom_1_comp_id >_chem_link_chir.atom_id_1 >_chem_link_chir.atom_2_comp_id >_chem_link_chir.atom_id_2 >_chem_link_chir.atom_3_comp_id >_chem_link_chir.atom_id_3 >_chem_link_chir.volume_sign > BETA1-4 2 C1 1 O4 2 O5 2 C2 positiv > >Engin On 9/30/09 10:56 AM, Tirumala Kumar Chowdary wrote: > Thanks for the reply, > > here is part of the log file, which shows the parameter input for nag > refinement > > > Monomer Library directory: > "/usr/local/phenix/phenix-1.4-125/chem_data/mon_lib" > Total number of atoms: 6260 > apply_cif_link: > data_link: NAG-ASN > mod_id_1: DEL-O1 > mod_id_2: DEL-HD22 > residue_selection_1: chain C and resname NAG and resid 1670 > residue_selection_2: chain A and resname ASN and resid 670 > apply_cif_link: > data_link: NAG-ASN > mod_id_1: DEL-O1 > mod_id_2: DEL-HD22 > residue_selection_1: chain C and resname NAG and resid 1784 > residue_selection_2: chain A and resname ASN and resid 784 > apply_cif_link: > data_link: NAG-NAG > residue_selection_1: chain C and resname NAG and resid 1784 > residue_selection_2: chain C and resname NAG and resid 1785 > Number of models: 1 > Model: "" > Number of chains: 3 > Chain: "A" > Number of atoms: 5125 > Number of conformers: 1 > Conformer: "" > Number of residues, atoms: 681, 5125 > > I am presuming that it read what ever it needs to make the ASN-NAG > bonds and NAG-NAG bonds. > > what am I missing here ? > > Tirumal > > > Quoting Engin Ozkan<eozkan(a)stanford.edu>: > >> You don't need to create cif files; phenix has them. NAG is definitely >> there, and you can have two NAGs linked by any biologically-relevant >> glycosidic bond you want. You need to define the links, however. I think >> posting the cif_link.params may get you more help. >> >> Engin >> >> On 9/30/09 8:49 AM, Tirumala Kumar Chowdary wrote: >>> Hi, >>> >>> My question is related to the 'refining sugars in phenix' questions >>> that have been appearing on the bb for the last two days. >>> >>> I am trying to refine my NAGs and somehow phenix is ignoring the sugars >>> in my structure. Neither it is making a bond between my ASN and NAG nor >>> NAG-NAG bond. My nag-nag.cif and cif_link.params are read properly, >>> though. >>> >>> I am using in version 1.4.125 still. Is this the problem ? Does >>> upgrading to any of the later build will help ? >>> >>> >>> Tirumal >>> >>> _______________________________________________ >>> phenixbb mailing list >>> phenixbb(a)phenix-online.org >>> http://www.phenix-online.org/mailman/listinfo/phenixbb >>> >> >> >> -- >> Engin Özkan >> Post-doctoral Scholar >> Howard Hughes Medical Institute >> Dept of Molecular and Cellular Physiology >> 279 Campus Drive, Beckman Center B173 >> Stanford School of Medicine >> Stanford, CA 94305 >> ph: (650)-498-7111 >> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >> > > > -- Engin Özkan Post-doctoral Scholar Howard Hughes Medical Institute Dept of Molecular and Cellular Physiology 279 Campus Drive, Beckman Center B173 Stanford School of Medicine Stanford, CA 94305 ph: (650)-498-7111

1 0

GUI fonts
by Frank von Delft 30 Sep '09

30 Sep '09

Hi, I've just been poking around the new GUIs - neat!! But the font is absolutely enormous, which is terrifically annoying. Where do I change it? (I didn't see it in the preferences.) Cheers phx

2 2

refining sugars
by Tirumala Kumar Chowdary 30 Sep '09

30 Sep '09

Hi, My question is related to the 'refining sugars in phenix' questions that have been appearing on the bb for the last two days. I am trying to refine my NAGs and somehow phenix is ignoring the sugars in my structure. Neither it is making a bond between my ASN and NAG nor NAG-NAG bond. My nag-nag.cif and cif_link.params are read properly, though. I am using in version 1.4.125 still. Is this the problem ? Does upgrading to any of the later build will help ? Tirumal

4 3

N-linked glycans in phenix.refine
by Jose Casasnovas 30 Sep '09

30 Sep '09

Dear Phenix users. I am trying to refine N-linked glycans in phenix. The Asn-NAG link appears to be recognize by the program, but the NAG-NAG link is not. I guess the cif_link must be missing. Monomer Library directory: "/home/soft/phenix/phenix-1.4-3/ext_ref_files/mon_lib" Total number of atoms: 8947 apply_cif_link: data_link: NAG-ASN mod_id_1: DEL-O1 mod_id_2: DEL-HD22 residue_selection_1: chain N and resname NAG and resid 5161 residue_selection_2: chain E and resname ASN and resid 516 apply_cif_link: data_link: NAG-NAG-B-D Sorry: Missing CIF link: data_link_NAG-NAG-B-D Please check for spelling errors or specify the file name with the link as an additional argument. How can I get the required cif_link file and where to place it?? Any suggestion. Thanks. Jose

3 4

Phenix version 1.5 Released
by Paul Adams 30 Sep '09

30 Sep '09

The Phenix developers are pleased to announce that version 1.5 of Phenix is now available. Binary installers for Linux, and Mac OSX platforms are available at the download site: http://phenix-online.org/download/ Just some of the new features in this version (1.5-2) are: - A new Graphical User Interface (accessed by typing phenix at the command line) - Two-way communication with Coot - The latest version of Phaser (2.2) - A development version of torsion angle dynamics available in phenix.refine - Real space refinement in phenix.refine - New GUIs for Autosol, AutoBuild and LigandFit wizards - A number of MolProbity and other validation tools now available - Fast loop building with phenix.fit_loops - Improved ligand geometry generation with phenix.elbow - Inclusion of Nicholas Sauter's LABELIT system for autoindexing and more For a full list of changes see: http://www.phenix-online.org/documentation/CHANGES Full documentation is available here: http://www.phenix-online.org/documentation/ There is a Phenix bulletin board: http://www.phenix-online.org/mailman/listinfo/phenixbb/ Please consult the installer README file or online documentation for installation instructions. Direct questions and problem reports to the bulletin board or: help(a)phenix-online.org and bugs(a)phenix-online.org Commercial users interested in obtaining access to Phenix should visit the Phenix website for information about the Phenix Industrial Consortium. The development of Phenix is principally funded by the National Institute of General Medical Sciences (NIH) under grant P01-GM063210. We also acknowledge the generous support of the members of the Phenix Industrial Consortium. -- Paul Adams Acting Division Director, Physical Biosciences Division, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Head, Berkeley Center for Structural Biology Building 64, Room 248 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. Executive Assistant: Patty Jimenez [ PAJimenez(a)lbl.gov ] [ 1-510-486-7963 ] --

1 0

anomalous difference map demonstration in pymol
by crystallogrphy 29 Sep '09

29 Sep '09

Hi, I have used anomalous data to do refinement. The crystal diffracts to 3.5A. The resulting mtz file shows good anomalous density around the heavy atoms. Now I want to demonstrate the density in Pymol. Does anyone know how to generate the map use the map file in MTZ format in Pymol? Thanks!

3 2

transfering R-free flags
by Tirumala Kumar Chowdary 28 Sep '09

28 Sep '09

Hi, I am trying to refine my model against a higher resolution file. I want to transfer my R-free flags generated by phenix.refine from the lower resolution mtz to the higher resolution file. Is there a way to transfer the R-free flags in Phenix ? If not, where can I find the mtz file from my earlier refinement with R-free flags generated ? Does phenix.refine generate this file and save it for me somewhere ? Thanks Tirumal

2 1

NCS restraints with TLS
by Joe Krahn 28 Sep '09

28 Sep '09

I am using NCS restraints with TLS. It seems that the NCS B-factor restraints are applied to the overall B-factor, rather than just the non-TLS part. Is this correct? In my structure, the disorder varies quite a bit among equivalent molecules, and I don't get good results unless the b_factor_weight is about 1e-3 or less. I am experimenting with NCS restraints in CNS, where each pair of coordinates allows an LSQ fit of B-factor scale and offset to be excluded from the B restraints. It would probably work even better with TLS, which CNS does not have. I don't know if anyone has tried this, but I think that overall molecular B-factor differences are fairly common. Joe Krahn

6 8

NCS averaged maps?
by Francis E Reyes 26 Sep '09

26 Sep '09

With all the recent talk about kicked and filled maps, can we have phenix output an ncs averaged map for those of us who have NCS? Thanks FR --------------------------------------------- Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

1 0

extend R-free set to higher resolution
by NATHAN THOMSEN 25 Sep '09

25 Sep '09

Is there a phenix utility to extend a phenix generated R-free set to higher resolution (while still using lattice symmetry etc.)? Thanks! Nathan Thomsen UC Berkeley

2 1

Re: [phenixbb] extend R-free set to higher resolution
by Thomas C. Terwilliger 25 Sep '09

25 Sep '09

Hi Nathan, Yes, you can use the GUI to do this (you need a recent nightly build to do it). Just click on "Reflection file editor" and you get an option to extend a free R set, maintaining the free R set you already have. All the best, Tom T >> Is there a phenix utility to extend a phenix generated R-free set to >> higher resolution (while still using lattice symmetry etc.)? Thanks! >> >> Nathan Thomsen >> UC Berkeley >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >>

1 0

wxu_scale is ignored with TLS
by Joe Krahn 25 Sep '09

25 Sep '09

When using TLS, the wxu_scale is changed, even if it is given in the input file. IMHO, TLS should only modify the default value, and not a user-defined wxu_scale. Thanks, Joe Krahn

3 3

Various problems with phenix.refine
by Joe Krahn 25 Sep '09

25 Sep '09

Here are a few problems I have found using phenix.refine 1.4: If NCS restraint selection in the .def file have newline characters, the REMARK 3 formatting is messed up. It should probably replace all white-space regions with a single space. When NCS restraints contain a residue with alternate conformations, that residue gets excluded from all equivalences, even if the selections contain ALTID to avoid the redundant atoms. If the .def file has a syntax error, phenix.refine dies with an error that the file format is not recognized. Why not print syntax errors? The optimize_wxc and optimize_wxu features are useful, but it is difficult to use the result to define an improved fixed scale on subsequent rounds, without having to optimize every time. It is not obvious whether the scale written in the log represents the new wxc_scale, or if it is a multiplier versus the current wxc_scale. The log also truncates to 2 decimal places. In my case, I only get one significant digit from scale=0.05. I propose that the optimizations write something like "Optimal wxc_scale = 0.533". The input data is written as "refine_data.mtz", not using the serial number, and there seems to be no flag to disable writing it. That means I have to force overwrite to run iterations in the same directory. If each run is in its own directory, the serial number is not very useful for filenames. So, the output MTZ should have the serial number, and you might also consider an option to disable the serial number when separate directories are used. Thanks, Joe Krahn

4 5

specifying column labels for input MTZ file
by Tirumala Kumar Chowdary 24 Sep '09

24 Sep '09

Hi, I am trying to run phenix.refine with a sharp output MTZ file (column labels H K L NUMORB FB PHIB FOM HX HY FH PHIH FP SIGFP HLA HLB HLC HLD HL0 Fcent PHIcent FOMcent Fmap PHImap FHref PHIHref Fav SIGFav). Phenix.refine stopped at 'Multiple equally suitable arrays of observed xray data found. Possible choices: sharp_sad_se_eden.mtz:FP,SIGFP sharp_sad_se_eden.mtz:Fav,SIGFav Please use refinement.input.xray_data.labels' Can someone tell me on how to use this 'refinement.input.xray_data.labels' and how to specify which column labels to use. There is nothing written in the documentation about it. Thanks Tirumal

15 26

question about rfree flag transfer
by crystallogrphy 23 Sep '09

23 Sep '09

Hi, I have built a model against a 3.7A data set by AutoBuild. The resulting model is overall_best.pdb. The data with the rfree test flags is exptl_fobs_phases_freeR_flags.mtz Later on, I got a 3.4A data, which is isomorphous with the 3.7A data. Now I want to transfer the rfree flag from the 3.7A to 3.4A data for refinement. I know one strategy if the data file is in CNS format. That is, use DATAMAN to transfer the flags and generate new test set flags in the high resolution range: 3.7-3.4A. However, when I convert the format by phenix.reflection_file_converter, it fails: phenix.reflection_file_converter exptl_fobs_phases_freeR_flags.mtz --cns=exptl_fobs_phases_freeR_flags.cv --label="PHIM" --label="FP,SIGFP" --label="FOMM" --label="FreeR_flag" --label="FC" However, the resulting data does not have any FP, SIGFP, and FreeR flags. { file: exptl_fobs_phases_freeR_flags.cv.cns } { sg=C2 a=175.385 b=102.472 c=92.057 alpha=90 beta=111.312 gamma=90 } { source of data: exptl_fobs_phases_freeR_flags.mtz:FC } NREFlections=15307 ANOMalous=FALSe DECLare NAME=DATA DOMAin=RECIprocal TYPE=REAL END INDEx 0 0 5 DATA= 0 INDEx 0 0 7 DATA= 0 INDEx 0 0 8 DATA= 0 INDEx 0 0 9 DATA= 0 INDEx 0 0 10 DATA= 0 INDEx 0 0 11 DATA= 0 INDEx 0 0 12 DATA= 0 INDEx 0 0 13 DATA= 0 I also tried mtz2various in CCP4i, the resulting hkl file does not have rfree flags at all. Does anyone know who to convert the exptl_fobs_phases_freeR_flags.mtz into cns format or simple transfer the flags by phenix?

2 1

supported compilers for source builds
by Ben Eisenbraun 22 Sep '09

22 Sep '09

For compiling PHENIX from source, what are the supported compilers? Are the Intel or Portland compilers supported? There are notes in the list archives about using OpenMP with gcc, and hints that the Intel compiler is supported, but I didn't see any docs on building with icc/ifort. In one email Ralf mentions that you might actually lose performance compiling your own version of Solve/Resolve because gfortran optimizes poorly, which leads me to think that the distributed binaries are using ifort for at least the Solve/Resolve bits. Did I overlook some notes on how to do this? -ben -- | Ben Eisenbraun | Software Sysadmin | | Structural Biology Grid | http://sbgrid.org | | Harvard Medical School | http://hms.harvard.edu |

2 3

question about composite SA_omit map in phenix
by crystallogrphy 22 Sep '09

22 Sep '09

Hi, I am using molecular replacement to build a model against a 2.2A resolution data set. However, the template model only has 23% sequence identity. First, I use chainsaw in CCP4i to prune all side chain to be poly-Ala except the identical residues. Then I use AutoMR and rigid body refinement, I got Rfree=50%. The continuous electron density is not bad showing second structures. However, the model has some out-of-registration problem, for example, two proline are in a alpha-helix. In other words, it has model bias. I want to use composite SA-omit to get a less model bias map, not a simple composite omit map or a SA_omit map ommiting a part of the region. Does someone know who to do this? Thanks! Qun Wan postdoc fellow Case Western Reserve University

10 19

heavy atom in pdb for refinement
by crystallogrphy 20 Sep '09

20 Sep '09

Hi, I have Zn atoms in my pdb for refinement. However, it failed with the following scripts. Do I have to create a libary of this heavy atom? Number of atoms with unknown nonbonded energy type symbols: 6 "ATOM 1 Zn Zn Z 1 .*. Zn " "ATOM 2 Zn Zn Z 2 .*. Zn " "ATOM 3 Zn Zn Z 3 .*. Zn " "ATOM 4 Zn Zn Z 4 .*. Zn " "ATOM 5 Zn Zn Z 5 .*. Zn " "ATOM 6 Zn Zn Z 6 .*. Zn " Time building chain proxies: 1.78, per 1000 atoms: 0.45 Here is the format of my pdb: ..... ATOM 1 Zn Zn Z 1 32.028 47.603 13.955 1.00 30.00 Zn ATOM 2 Zn Zn Z 2 29.017 71.434 8.164 1.00 30.00 Zn ATOM 3 Zn Zn Z 3 39.223 49.330 -6.810 1.00 30.00 Zn ATOM 4 Zn Zn Z 4 24.811 89.144 -4.406 1.00 30.00 Zn ATOM 5 Zn Zn Z 5 23.652 72.429 6.125 1.00 30.00 Zn ATOM 6 Zn Zn Z 6 30.132 63.054 -31.918 1.00 30.00 Zn TER 7 Zn 6 ATOM 10 CL CL L 1 20.125 63.405 10.719 1.00 30.00 CL TER 11 CL 1

5 7

RuntimeError : min()
by RAVINDRA D MAKDE 19 Sep '09

19 Sep '09

Hi all, I will highly appreciate your help to resolve the following bugs encountered during running phenix.refine on GUI as well as on command lines. My version of Phenix and platform are: PHENIX: Python-based Hierarchical ENvironment for Integrated Xtallography Version: 1.4 Release tag: 3 cctbx tag: 2008_12_07_1353 Platform: mac-intel-osx osx-10.5.8 The error encountered using phenix refinement GUI (phenix.refine_gui) is as follows: A Python error was detected. This is almost certainly a bug; please send an email containing this message to phenixbb(a)phenix-online.org so we can fix it. Thanks!RuntimeError : min() argument is an empty arrayTraceback:Traceback (most recent call last): File "/usr/local/phenix-1.4-3/phenix/wxGUI2/Base.py", line 274, in OnBrowse self.file_text_field.SetValue(new_path) File "/usr/local/phenix-1.4-3/phenix/wxGUI2/Controls.py", line 974, in SetValue self.phil_handler.propagate_update(self.phil_def_name, new_value) File "/usr/local/phenix-1.4-3/phenix/wxGUI2/PhilInterfaceHandler.py", line 103, in propagate_update self._update_handlers[def_name](self, def_name, value) File "/usr/local/phenix-1.4-3/phenix/wxGUI2/Extensions.py", line 28, in extract_xray_neutron_params phil_def_name = phil_object_name) File "/usr/local/phenix-1.4-3/phenix/wxGUI2/Reflections.py", line 155, in __init__ self.load_reflection_file(file_name, phil_def_name) File "/usr/local/phenix-1.4-3/phenix/wxGUI2/Reflections.py", line 159, in load_reflection_file self.hkl_server = self.hkl_handler.add_hkl_file(file_name, phil_def_name) File "/usr/local/phenix-1.4-3/phenix/wxGUI2/Reflections.py", line 66, in add_hkl_file err=sys.stderr) File "/usr/local/phenix-1.4-3/iotbx/reflection_file_utils.py", line 393, in __init__ force_symmetry=self.force_symmetry)) File "/usr/local/phenix-1.4-3/iotbx/reflection_file_reader.py", line 197, in as_miller_arrays base_array_info=base_array_info) File "/usr/local/phenix-1.4-3/iotbx/mtz/__init__.py", line 434, in as_miller_arrays and flex.min(column_group.sigmas()) > 0): The error encountered using phenix refinement on command line (phenix.refine coordinate.pdb reflection.mtz) is as follows: Traceback (most recent call last): File "/usr/local/phenix-1.4-3/phenix/phenix/command_line/refine.py", line 9, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/command_line.py", line 68, in run log=log) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/command_line.py", line 231, in __init__ reflection_file_server = self.reflection_file_server() File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/command_line.py", line 566, in reflection_file_server err=self.log) File "/usr/local/phenix-1.4-3/iotbx/reflection_file_utils.py", line 393, in __init__ force_symmetry=self.force_symmetry)) File "/usr/local/phenix-1.4-3/iotbx/reflection_file_reader.py", line 197, in as_miller_arrays base_array_info=base_array_info) File "/usr/local/phenix-1.4-3/iotbx/mtz/__init__.py", line 434, in as_miller_arrays and flex.min(column_group.sigmas()) > 0):RuntimeError: min() argument is an empty array N.B. Earlier, I had encountered the similar error (using command line) using PHENIX version 1.3 on the same platform. Thanks in advance. Regards, Ravi Ravindra D. Makde, PhD Postdoctoral fellow, Tan lab, The Department of Biochemistry and Molecular Biology, The Pennsylvania State University, University Park, PA 16802 USA

2 1

Re: [phenixbb] xtriage to double-check symmetry
by Frank von Delft 18 Sep '09

18 Sep '09

>>>> >>>> So I thought I'd listen to xtriage: seemed easy since I have both >>>> data >>>> and model in P6522, and I ran: >>>> phenix.xtriage final.mtz reference.structure.file=final.pdb >>>> > Uh-oh.... what I meant is, I have both data and model in ==>P65<==. (Bad typo -- explains Peter's patient but puzzled response, which did however confirm I'd understood correctly after all :) So, again: I have *some* lower symmetry (not P1, though); should I expect xtriage to print out tests for P6522 somewhere? Because I don't find it. <later> That said: after updating phenix to 1.4-162, I now do find that table in the output (attached, last table), and it seems we're in-between: seems we have probably indeed missed the two-fold, so now we must figure out why it "didn't refine" in P6522. Thanks for you help and explanation! phx. > But isn't P6522 already the highest symmetry? I think if you run X-triage > on the data reduced as P65, it will as you say check the extra operations > implied by p6522 and see if they are justified. > If the data is already reduced in p6522, those reflections have already > been merged and there is no way to tell how good the agreement was? > > I don't think xtriage will look at your model- but then I've never > given it a model. > I would guess from your lower Rfree in P65 that it is the lower symmetry- > the 2-fold operators that make it almost fit p6522 are psuedosymmetry, > noncrystallographic symmetry that almost fits the p6522 operators but > not quite. > > Best, > Ed ############################################################# ## phenix.xtriage ## ## ## ## P.H. Zwart, R.W. Grosse-Kunstleve & P.D. Adams ## ## ## ############################################################# #phil __OFF__ Date 2009-09-18 Time 08:19:32 BST +0100 (1253258372.97 s) ##-------------------------------------------## ## WARNING: ## ## Number of residues unspecified ## ##-------------------------------------------## Effective parameters: #phil __ON__ scaling { input { asu_contents { n_residues = None n_bases = None n_copies_per_asu = None } xray_data { file_name = "final.mtz" obs_labels = None calc_labels = None unit_cell = 81.38990021 81.38990021 79.47530365 90 90 120 space_group = "P 65" high_resolution = None low_resolution = None reference { data { file_name = None labels = None unit_cell = None space_group = None } structure { file_name = "final.pdb" } } } parameters { reporting { verbose = 1 log = "logfile.log" ccp4_style_graphs = True } misc_twin_parameters { missing_symmetry { sigma_inflation = 1.25 } twinning_with_ncs { perform_analyses = False n_bins = 7 } twin_test_cuts { low_resolution = 10 high_resolution = None isigi_cut = 3 completeness_cut = 0.85 } } } optional { hklout = None hklout_type = mtz sca *mtz_or_sca label_extension = "massaged" aniso { action = *remove_aniso None final_b = *eigen_min eigen_mean user_b_iso b_iso = None } outlier { action = *extreme basic beamstop None parameters { basic_wilson { level = 1e-06 } extreme_wilson { level = 0.01 } beamstop { level = 0.001 d_min = 10 } } } symmetry { action = detwin twin *None twinning_parameters { twin_law = None fraction = None } } } } gui { result_file = None } } #phil __END__ Symmetry, cell and reflection file content summary Miller array info: final.mtz:F,SIGF Observation type: xray.amplitude Type of data: double, size=15235 Type of sigmas: double, size=15235 Number of Miller indices: 15235 Anomalous flag: False Unit cell: (81.3899, 81.3899, 79.4753, 90, 90, 120) Space group: P 65 (No. 170) Systematic absences: 0 Centric reflections: 606 Resolution range: 35.2429 2.20034 Completeness in resolution range: 0.999344 Completeness with d_max=infinity: 0.999082 ##----------------------------------------------------## ## Basic statistics ## ##----------------------------------------------------## Matthews coefficient and Solvent content statistics Number of residues unknown, assuming 50% solvent content ---------------------------------------------------------------- | Best guess : 278 residues in the asu | ---------------------------------------------------------------- Completeness and data strength analyses The following table lists the completeness in various resolution ranges, after applying a I/sigI cut. Miller indices for which individual I/sigI values are larger than the value specified in the top row of the table, are retained, while other intensities are discarded. The resulting completeness profiles are an indication of the strength of the data. ---------------------------------------------------------------------------------------- | Res. Range | I/sigI>1 | I/sigI>2 | I/sigI>3 | I/sigI>5 | I/sigI>10 | I/sigI>15 | ---------------------------------------------------------------------------------------- | 35.25 - 5.42 | 99.9% | 98.8% | 97.7% | 96.5% | 94.7% | 92.0% | | 5.42 - 4.30 | 100.0% | 99.1% | 97.9% | 97.1% | 94.6% | 91.8% | | 4.30 - 3.76 | 100.0% | 99.3% | 98.0% | 96.6% | 93.4% | 89.4% | | 3.76 - 3.42 | 100.0% | 98.9% | 96.2% | 93.5% | 87.1% | 80.7% | | 3.42 - 3.17 | 100.0% | 95.2% | 91.3% | 87.4% | 76.8% | 62.0% | | 3.17 - 2.99 | 100.0% | 93.7% | 86.3% | 76.9% | 60.7% | 45.2% | | 2.99 - 2.84 | 100.0% | 88.3% | 73.8% | 60.3% | 37.7% | 19.2% | | 2.84 - 2.71 | 100.0% | 83.5% | 66.6% | 50.2% | 24.2% | 11.4% | | 2.71 - 2.61 | 100.0% | 75.9% | 55.7% | 41.2% | 18.0% | 6.9% | | 2.61 - 2.52 | 99.9% | 69.8% | 44.4% | 28.7% | 10.9% | 5.2% | | 2.52 - 2.44 | 99.5% | 61.0% | 34.9% | 19.6% | 8.2% | 3.9% | | 2.44 - 2.37 | 98.6% | 57.6% | 28.8% | 15.8% | 5.8% | 2.6% | | 2.37 - 2.31 | 98.8% | 44.3% | 20.0% | 11.2% | 4.7% | 2.0% | | 2.31 - 2.25 | 99.2% | 31.5% | 14.4% | 7.6% | 3.4% | 0.8% | ---------------------------------------------------------------------------------------- The completeness of data for which I/sig(I)>3.00, exceeds 85% for resolution ranges lower than 2.99A. The data are cut at this resolution for the potential twin tests and intensity statistics. Maximum likelihood isotropic Wilson scaling ML estimate of overall B value of None: 49.24 A**(-2) Estimated -log of scale factor of None: 0.40 Maximum likelihood anisotropic Wilson scaling ML estimate of overall B_cart value of None: 51.68, -0.00, 0.00 51.68, -0.00 44.95 Equivalent representation as U_cif: 0.65, 0.33, -0.00 0.65, 0.00 0.57 Eigen analyses of B-cart: Value Vector Eigenvector 1 : 51.675 ( 0.91, -0.42, 0.00) Eigenvector 2 : 51.675 ( 0.42, 0.91, -0.00) Eigenvector 3 : 44.948 (-0.00, 0.00, 1.00) ML estimate of -log of scale factor of None: 0.40 Correcting for anisotropy in the data Some basic intensity statistics follow. Low resolution completeness analyses The following table shows the completeness of the data to 5 Angstrom. unused: - 35.2437 [ 0/4 ] 0.000 bin 1: 35.2437 - 10.6916 [138/139] 0.993 bin 2: 10.6916 - 8.5258 [136/136] 1.000 bin 3: 8.5258 - 7.4597 [127/127] 1.000 bin 4: 7.4597 - 6.7830 [133/133] 1.000 bin 5: 6.7830 - 6.2998 [133/133] 1.000 bin 6: 6.2998 - 5.9302 [133/133] 1.000 bin 7: 5.9302 - 5.6345 [131/131] 1.000 bin 8: 5.6345 - 5.3901 [128/128] 1.000 bin 9: 5.3901 - 5.1832 [133/133] 1.000 bin 10: 5.1832 - 5.0049 [137/137] 1.000 unused: 5.0049 - [ 0/0 ] Mean intensity analyses Analyses of the mean intensity. Inspired by: Morris et al. (2004). J. Synch. Rad.11, 56-59. The following resolution shells are worrisome: ------------------------------------------------ | d_spacing | z_score | compl. | <Iobs>/<Iexp> | ------------------------------------------------ | 6.201 | 5.09 | 1.00 | 0.681 | ------------------------------------------------ Possible reasons for the presence of the reported unexpected low or elevated mean intensity in a given resolution bin are : - missing overloaded or weak reflections - suboptimal data processing - satellite (ice) crystals - NCS - translational pseudo symmetry (detected elsewhere) - outliers (detected elsewhere) - ice rings (detected elsewhere) - other problems Note that the presence of abnormalities in a certain region of reciprocal space might confuse the data validation algorithm throughout a large region of reciprocal space, even though the data are acceptable in those areas. Possible outliers Inspired by: Read, Acta Cryst. (1999). D55, 1759-1764 Acentric reflections: ----------------------------------------------------------------- | d_space | H K L | |E| | p(wilson) | p(extreme) | ----------------------------------------------------------------- | 3.054 | 0, 1, 26 | 5.09 | 5.35e-12 | 7.77e-08 | ----------------------------------------------------------------- p(wilson) : 1-(1-exp[-|E|^2]) p(extreme) : 1-(1-exp[-|E|^2])^(n_acentrics) p(wilson) is the probability that an E-value of the specified value would be observed if it were selected at random the given data set. p(extreme) is the probability that the largest |E| value is larger or equal than the observed largest |E| value. Both measures can be used for outlier detection. p(extreme) takes into account the size of the dataset. Centric reflections: ----------------------------------------------------------------- | d_space | H K L | |E| | p(wilson) | p(extreme) | ----------------------------------------------------------------- | 6.408 | 0, 11, 0 | 3.81 | 1.38e-04 | 7.72e-02 | ----------------------------------------------------------------- p(wilson) : 1-(erf[|E|/sqrt(2)]) p(extreme) : 1-(erf[|E|/sqrt(2)])^(n_acentrics) p(wilson) is the probability that an E-value of the specified value would be observed when it would selected at random from the given data set. p(extreme) is the probability that the largest |E| value is larger or equal than the observed largest |E| value. Both measures can be used for outlier detection. p(extreme) takes into account the size of the dataset. Ice ring related problems The following statistics were obtained from ice-ring insensitive resolution ranges mean bin z_score : 1.55 ( rms deviation : 1.28 ) mean bin completeness : 1.00 ( rms deviation : 0.00 ) The following table shows the z-scores and completeness in ice-ring sensitive areas. Large z-scores and high completeness in these resolution ranges might be a reason to re-assess your data processsing if ice rings were present. ------------------------------------------------ | d_spacing | z_score | compl. | Rel. Ice int. | ------------------------------------------------ | 3.897 | 0.17 | 1.00 | 1.000 | | 3.669 | 2.93 | 1.00 | 0.750 | | 3.441 | 2.03 | 1.00 | 0.530 | | 2.671 | 3.02 | 1.00 | 0.170 | | 2.249 | 2.71 | 1.00 | 0.390 | ------------------------------------------------ Abnormalities in mean intensity or completeness at resolution ranges with a relative ice ring intensity lower than 0.10 will be ignored. No ice ring related problems detected. If ice rings were present, the data does not look worse at ice ring related d_spacings as compared to the rest of the data set. Basic analyses completed ##----------------------------------------------------## ## Twinning Analyses ## ##----------------------------------------------------## Using data between 10.00 to 2.99 Angstrom. Determining possible twin laws. The following twin laws have been found: -------------------------------------------------------------------------------- | Type | Axis | R metric (%) | delta (le Page) | delta (Lebedev) | Twin law | -------------------------------------------------------------------------------- | M | 2-fold | 0.000 | 0.000 | 0.000 | h,-h-k,-l | -------------------------------------------------------------------------------- M: Merohedral twin law PM: Pseudomerohedral twin law 1 merohedral twin operators found 0 pseudo-merohedral twin operators found In total, 1 twin operator were found Details of automated twin law derivation ---------------------------------------- Below, the results of the coset decomposition are given. Each coset represents a single twin law, and all symmetry equivalent twin laws are given. For each coset, the operator in (x,y,z) and (h,k,l) notation are given. The direction of the axis (in fractional coordinates), the type and possible offsets are given as well. Furthermore, the result of combining a certain coset with the input space group is listed. This table can be usefull when comparing twin laws generated by xtriage with those listed in lookup tables In the table subgroup H denotes the *presumed intensity symmetry*. Group G is the symmetry of the lattice. Left cosets of : subgroup H: P 6 and group G: P 6 2 2 Coset number : 0 (all operators from H) x,y,z h,k,l Rotation: 1 ; direction: (0, 0, 0) ; screw/glide: (0,0,0) -x,-y,z -h,-k,l Rotation: 2 ; direction: (0, 0, 1) ; screw/glide: (0,0,0) -y,x-y,z k,-h-k,l Rotation: 3 ; direction: (0, 0, 1) ; screw/glide: (0,0,0) -x+y,-x,z -h-k,h,l Rotation: 3 ; direction: (0, 0, 1) ; screw/glide: (0,0,0) x-y,x,z h+k,-h,l Rotation: 6 ; direction: (0, 0, 1) ; screw/glide: (0,0,0) y,-x+y,z -k,h+k,l Rotation: 6 ; direction: (0, 0, 1) ; screw/glide: (0,0,0) Coset number : 1 (H+coset[1] = P 6 2 2) x-y,-y,-z h,-h-k,-l Rotation: 2 ; direction: (1, 0, 0) ; screw/glide: (0,0,0) -y,-x,-z -k,-h,-l Rotation: 2 ; direction: (-1, 1, 0) ; screw/glide: (0,0,0) x,x-y,-z h+k,-k,-l Rotation: 2 ; direction: (2, 1, 0) ; screw/glide: (0,0,0) -x,-x+y,-z -h-k,k,-l Rotation: 2 ; direction: (0, 1, 0) ; screw/glide: (0,0,0) y,x,-z k,h,-l Rotation: 2 ; direction: (1, 1, 0) ; screw/glide: (0,0,0) -x+y,y,-z -h,h+k,-l Rotation: 2 ; direction: (1, 2, 0) ; screw/glide: (0,0,0) Note that if group H is centered (C,P,I,F), elements corresponding to centering operators are omitted. (This is because internally the calculations are done with the symmetry of the reduced cell) Splitting data in centrics and acentrics Number of centrics : 306 Number of acentrics : 5664 Patterson analyses ------------------ Largest Patterson peak with length larger than 15 Angstrom Frac. coord. : 0.000 0.000 0.239 Distance to origin : 18.971 Height (origin=100) : 7.557 p_value(height) : 4.031e-01 The reported p_value has the following meaning: The probability that a peak of the specified height or larger is found in a Patterson function of a macro molecule that does not have any translational pseudo symmetry is equal to 4.031e-01. p_values smaller than 0.05 might indicate weak translational pseudo symmetry, or the self vector of a large anomalous scatterer such as Hg, whereas values smaller than 1e-3 are a very strong indication for the presence of translational pseudo symmetry. Systematic absences ------------------- The following table gives information about systematic absences. For each operator, the reflections are split in three classes: Absent : Reflections that are absent for this operator. Non Absent: Reflection of the same type (i.e. (0,0,l)) as above, but they should be present. Complement: All other reflections. For each class, the <I/sigI> is reported, as well as the number of 'violations'. A 'violation' is designated as a reflection for which a I/sigI criterion is not met. The criteria are Absent violation : I/sigI > 3.0 Non Absent violation : I/sigI < 3.0 Complement violation : I/sigI < 3.0 Operators with low associated violations for *both* absent and non absent reflections, are likely to be true screw axis or glide planes. Both the number of violations and their percentages are given. The number of violations within the 'complement' class, can be used as a comparison for the number of violations in the non-absent class. ------------------------------------------------------------------------------------------------------------------------------------------- | Operator | absent under operator | | not absent under operator | | all other reflections | | | | | <I/sigI> (violations) | n absent | <I/sigI> (violations) | n not absent | <I/sigI> (violations) | n compl | Score | ------------------------------------------------------------------------------------------------------------------------------------------- | 6_0 (c) | 0.00 (0, 0.0%) | 0 | 22.42 (0, 0.0%) | 3 | 28.44 (303, 5.1%) | 5967 | 1.14e+00 | | 6_1 (c) | 0.00 (0, 0.0%) | 0 | 22.42 (0, 0.0%) | 3 | 28.44 (303, 5.1%) | 5967 | 1.14e+00 | | 6_2 (c) | 0.00 (0, 0.0%) | 0 | 22.42 (0, 0.0%) | 3 | 28.44 (303, 5.1%) | 5967 | 1.14e+00 | | 6_3 (c) | 0.00 (0, 0.0%) | 0 | 22.42 (0, 0.0%) | 3 | 28.44 (303, 5.1%) | 5967 | 1.14e+00 | | 6_4 (c) | 0.00 (0, 0.0%) | 0 | 22.42 (0, 0.0%) | 3 | 28.44 (303, 5.1%) | 5967 | 1.14e+00 | | 6_5 (c) | 0.00 (0, 0.0%) | 0 | 22.42 (0, 0.0%) | 3 | 28.44 (303, 5.1%) | 5967 | 1.14e+00 | ------------------------------------------------------------------------------------------------------------------------------------------- Analyses of the absences table indicates a number of likely space group candidates, which are listed below. For each space group, the number of absent violations are listed under the '+++' column. The number of present violations (weak reflections) are listed under '---'. The last column is a likelihood based score for the particular space group. Note that enantiomorphic spacegroups will have equal scores. Also, if absences were removed while processing the data, they will be regarded as missing information, rather then as enforcing that absence in the space group choices. ----------------------------------------------------------------------------------- | space group | n absent | <Z>_absent | <Z/sigZ>_absent | +++ | --- | score | ----------------------------------------------------------------------------------- | P 6 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 61 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 65 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 62 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 64 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 63 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | ----------------------------------------------------------------------------------- Wilson ratio and moments Acentric reflections <I^2>/<I>^2 :2.073 (untwinned: 2.000; perfect twin 1.500) <F>^2/<F^2> :0.776 (untwinned: 0.785; perfect twin 0.885) <|E^2 - 1|> :0.750 (untwinned: 0.736; perfect twin 0.541) Centric reflections <I^2>/<I>^2 :3.729 (untwinned: 3.000; perfect twin 2.000) <F>^2/<F^2> :0.580 (untwinned: 0.637; perfect twin 0.785) <|E^2 - 1|> :1.089 (untwinned: 0.968; perfect twin 0.736) NZ test (0<=z<1) to detect twinning and possible translational NCS ----------------------------------------------- | Z | Nac_obs | Nac_theo | Nc_obs | Nc_theo | ----------------------------------------------- | 0.0 | 0.000 | 0.000 | 0.000 | 0.000 | | 0.1 | 0.104 | 0.095 | 0.320 | 0.248 | | 0.2 | 0.194 | 0.181 | 0.438 | 0.345 | | 0.3 | 0.267 | 0.259 | 0.474 | 0.419 | | 0.4 | 0.342 | 0.330 | 0.487 | 0.474 | | 0.5 | 0.402 | 0.394 | 0.542 | 0.520 | | 0.6 | 0.463 | 0.451 | 0.621 | 0.561 | | 0.7 | 0.512 | 0.503 | 0.641 | 0.597 | | 0.8 | 0.564 | 0.551 | 0.683 | 0.629 | | 0.9 | 0.603 | 0.593 | 0.703 | 0.657 | | 1.0 | 0.644 | 0.632 | 0.712 | 0.683 | ----------------------------------------------- | Maximum deviation acentric : 0.014 | | Maximum deviation centric : 0.093 | | | | <NZ(obs)-NZ(twinned)>_acentric : +0.010 | | <NZ(obs)-NZ(twinned)>_centric : +0.044 | ----------------------------------------------- L test for acentric data using difference vectors (dh,dk,dl) of the form: (2hp,2kp,2lp) where hp, kp, and lp are random signed integers such that 2 <= |dh| + |dk| + |dl| <= 8 Mean |L| :0.501 (untwinned: 0.500; perfect twin: 0.375) Mean L^2 :0.336 (untwinned: 0.333; perfect twin: 0.200) The distribution of |L| values indicates a twin fraction of 0.00. Note that this estimate is not as reliable as obtained via a Britton plot or H-test if twin laws are available. --------------------------------------------- Analysing possible twin law : h,-h-k,-l --------------------------------------------- Results of the H-test on acentric data: (Only 50.0% of the strongest twin pairs were used) mean |H| : 0.012 (0.50: untwinned; 0.0: 50% twinned) mean H^2 : 0.000 (0.33: untwinned; 0.0: 50% twinned) Estimation of twin fraction via mean |H|: 0.488 Estimation of twin fraction via cum. dist. of H: 0.489 Britton analyses Extrapolation performed on 0.47 < alpha < 0.495 Estimated twin fraction: 0.453 Correlation: 0.9692 R vs R statistic: R_abs_twin = <|I1-I2|>/<|I1+I2|> Lebedev, Vagin, Murshudov. Acta Cryst. (2006). D62, 83-95 R_abs_twin observed data : 0.015 R_abs_twin calculated data : 0.018 R_sq_twin = <(I1-I2)^2>/<(I1+I2)^2> R_sq_twin observed data : 0.000 R_sq_twin calculated data : 0.000 Perfoming correlation analyses The supplied calculated data are normalized and artificially twinned Subsequently a correlation with the observed data is computed. Results: Correlation : 0.828109216467 Estimated twin fraction : 0.47 Maximum Likelihood twin fraction determination Zwart, Read, Grosse-Kunstleve & Adams, to be published. The estimated twin fraction is equal to 0.478 Exploring higher metric symmetry The point group of data as dictated by the space group is P 6 the point group in the niggli setting is P 6 (c,a,b) The point group of the lattice is P 6 2 2 (c,a,b) A summary of R values for various possible point groups follow. -------------------------------------------------------------------------------------------------- | Point group | mean R_used | max R_used | mean R_unused | min R_unused | BIC | choice | -------------------------------------------------------------------------------------------------- | P 6 2 2 (c,a,b) | 0.015 | 0.015 | None | None | 1.508e+04 | <--- | | P 6 (c,a,b) | None | None | 0.015 | 0.015 | 2.595e+04 | | -------------------------------------------------------------------------------------------------- R_used: mean and maximum R value for symmetry operators *used* in this point group R_unused: mean and minimum R value for symmetry operators *not used* in this point group An automated point group suggestion is made on the basis of the BIC (Bayesian information criterion). The likely point group of the data is: P 6 2 2 (c,a,b) Possible space groups in this point groups are: Unit cell: (81.3899, 81.3899, 79.4753, 90, 90, 120) Space group: P 61 2 2 (No. 178) Unit cell: (81.3899, 81.3899, 79.4753, 90, 90, 120) Space group: P 65 2 2 (No. 179) Note that this analysis does not take into account the effects of twinning. If the data are (almost) perfectly twinned, the symmetry will appear to be higher than it actually is. --------------------------------------------------- Merging in *suggested* point group P 6 2 2 (c,a,b) --------------------------------------------------- R-linear = sum(abs(data - mean(data))) / sum(abs(data)) R-square = sum((data - mean(data))**2) / sum(data**2) In these sums single measurements are excluded. Redundancy Mean Mean Min Max Mean R-linear R-square unused: - 9.9896 bin 1: 9.9896 - 5.9876 1 2 1.665 0.0173 0.0023 bin 2: 5.9876 - 4.9363 1 2 1.733 0.0173 0.0009 bin 3: 4.9363 - 4.3717 1 2 1.767 0.0161 0.0013 bin 4: 4.3717 - 4.0001 1 2 1.789 0.0181 0.0013 bin 5: 4.0001 - 3.7294 1 2 1.817 0.0261 0.0041 bin 6: 3.7294 - 3.5197 1 2 1.805 0.0289 0.0027 bin 7: 3.5197 - 3.3504 1 2 1.827 0.0317 0.0033 bin 8: 3.3504 - 3.2096 1 2 1.831 0.0562 0.0108 bin 9: 3.2096 - 3.0898 1 2 1.831 0.0627 0.0119 bin 10: 3.0898 - 2.9861 1 2 1.847 0.0621 0.0095 unused: 2.9861 - Suggesting various space group choices on the basis of systematic absence analyses Analyses of the absences table indicates a number of likely space group candidates, which are listed below. For each space group, the number of absent violations are listed under the '+++' column. The number of present violations (weak reflections) are listed under '---'. The last column is a likelihood based score for the particular space group. Note that enantiomorphic spacegroups will have equal scores. Also, if absences were removed while processing the data, they will be regarded as missing information, rather then as enforcing that absence in the space group choices. ----------------------------------------------------------------------------------- | space group | n absent | <Z>_absent | <Z/sigZ>_absent | +++ | --- | score | ----------------------------------------------------------------------------------- | P 6 2 2 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 61 2 2 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 65 2 2 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 62 2 2 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 64 2 2 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | | P 63 2 2 | 0 | 0.00 | 0.00 | 0 | 0 | 0.000e+00 | ----------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Twinning and intensity statistics summary (acentric data): Statistics independent of twin laws <I^2>/<I>^2 : 2.073 <F>^2/<F^2> : 0.776 <|E^2-1|> : 0.750 <|L|>, <L^2>: 0.501, 0.336 Multivariate Z score L-test: 1.562 The multivariate Z score is a quality measure of the given spread in intensities. Good to reasonable data are expected to have a Z score lower than 3.5. Large values can indicate twinning, but small values do not necessarily exclude it. Statistics depending on twin laws ------------------------------------------------------------------------------------ | Operator | type | R_abs obs. | R_abs calc. | Britton alpha | H alpha | ML alpha | ------------------------------------------------------------------------------------ | h,-h-k,-l | M | 0.015 | 0.018 | 0.453 | 0.489 | 0.478 | ------------------------------------------------------------------------------------ Patterson analyses - Largest peak height : 7.557 (corresponding p value : 0.40308) The largest off-origin peak in the Patterson function is 7.56% of the height of the origin peak. No significant pseudotranslation is detected. The results of the L-test indicate that the intensity statistics behave as expected. No twinning is suspected. The symmetry of the lattice and intensity however suggests that the input space group is too low. See the relevant sections of the log file for more details on your choice of space groups. As the symmetry is suspected to be incorrect, it is advicable to reconsider data processing. -------------------------------------------------------------------------------

2 1

xtriage to double-check symmetry
by Frank von Delft 18 Sep '09

18 Sep '09

Hi We were trying to decide whether a structure is P65 or P6522: data merges fine in latter, and NCS is perfect, but R/Rfree are significantly worse (32/37-ish vs 23/28 for P65). So I thought I'd listen to xtriage: seemed easy since I have both data and model in P6522, and I ran: phenix.xtriage final.mtz reference.structure.file=final.pdb I'm not sure it's done anything, though - at least, I can't find the table shown on the 4th-last slide of this presentation: http://aca.hwi.buffalo.edu/HotNews/twinning/zwart.pdf Something I said / did not say? Do I *have* to run it in P1? Thanks! phx

2 3

Autobuild at 5A resolution
by Peter Grey 17 Sep '09

17 Sep '09

Dear Phenix users, I am trying to solve a big RNA/protein complex at 5A resolution. Phases come from MR solution with a partial model in Phaser. Thanks to NCS the map after density modification in RESOLVE is of reasonable quality for this resolution and new secondary structures, out side of the model, can be detected. I would like to improve the maps and model with something like a poor man's version of AutoBuild. An Autobuild for very low resolutions that does not include refinement but iteratively carries out density modification and identification of helices/strands outside of the model with phenix.find_helices_strand. Does this sound feasible, Are there already scripts the follow such a scheme ? Many thanks in advance for your advice -- Peter

3 3

error: running phenix.refine
by RAVINDRA D MAKDE 17 Sep '09

17 Sep '09

Hello all, I will greatly appreciate the help for the following: I am getting the error "RuntimeError: min() argument is an empty array" (more details error message given below) while running phenix.refine. I am using PHENIX: Version: 1.3 on Platform: mac-intel-osx osx-10.5.7 My error message is as follows: Traceback (most recent call last): File "/usr/local/phenix-1.3-final/phenix/phenix/command_line/refine.py", line 5, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/usr/local/phenix-1.3-final/phenix/phenix/refinement/command_line.py", line 68, in run log=log) File "/usr/local/phenix-1.3-final/phenix/phenix/refinement/command_line.py", line 231, in __init__ reflection_file_server = self.reflection_file_server() File "/usr/local/phenix-1.3-final/phenix/phenix/refinement/command_line.py", line 566, in reflection_file_server err=self.log) File "/usr/local/phenix-1.3-final/iotbx/iotbx/reflection_file_utils.py", line 379, in __init__ force_symmetry=self.force_symmetry)) File "/usr/local/phenix-1.3-final/iotbx/iotbx/reflection_file_reader.py", line 197, in as_miller_arrays base_array_info=base_array_info) File "/usr/local/phenix-1.3-final/iotbx/iotbx/mtz/__init__.py", line 424, in as_miller_arrays and flex.min(column_group.sigmas()) > 0):RuntimeError: min() argument is an empty array Thanks in advance, Regards, Ravi Ravindra D. Makde, PhD Postdoctoral fellow, Tan lab, The Department of Biochemistry and Molecular Biology, The Pennsylvania State University, University Park, PA 16802 USA

2 1

Problem with modified cysteine CME
by Kendall Nettles 16 Sep '09

16 Sep '09

I am trying to refine a structure with modified cysteines, which refmac recognized as CME just fine. Phenix has CME listed in the mon_lib_list.cif, but the CME.cif file was not in the mon_lib/c/ directory. I added it to the phenix mon_lib/c directory but phenix.refine still complained. I next added the CME.cif file ( copied from ccp4) as a command line input to phenix.refine, and added this to my parameters file: refinement.pdb_interpretation.apply_cif_modification { data_mod = CME residue_selection = chain A and resid 381 residue_selection = chain B and resid 381 residue selection = chain B and resid 530 } Still no luck. Thanks for your help, Kendall -- Kendall W. Nettles, PhD Associate Professor Department of Cancer Biology The Scripps Research Institute 130 Scripps Way Jupiter Fl 33458

2 1

Adding multiple conformers beyond 4
by Ben Mueller 15 Sep '09

15 Sep '09

I am a relatively new Phenix user and I am trying to see if it is possible to push the number of conformers beyond 4. I tried to do so, and I recieved the error message: RuntimeError: Exceed maximum allowable number of conformers (=4). Is there an easy (or difficult) way around this? Thanks for your time, Ben Mueller Phillips Lab Department of Biochemistry University of Wisconsin - Madison

4 6

problems with kicked maps in phenix version 1.4-162
by Sabine Schneider 15 Sep '09

15 Sep '09

Hello, Im trying to generate kicked maps in phenix1.4-162 using the following comand: phenix.refine junk.mtz xray_data.labels=F_XDSdataset,SIGF_XDSdataset \ coot-1.pdb strategy=individual_sites simulated_annealing=true refine2.params where refine2.params is: electron_density_maps { map { mtz_label_amplitudes = 2FOFCWT_kick mtz_label_phases = PH2FOFCWT_kick likelihood_weighted = True obs_factor = 2 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = true } map { mtz_label_amplitudes = FOFCWT_kick mtz_label_phases = PHFOFCWT_kick likelihood_weighted = True obs_factor = 1 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = true } } I get the following error message: refinement.input.xray_data.labels = F_XDSdataset,SIGF_XDSdataset refinement.refine.strategy = individual_sites refinement.main.simulated_annealing = true ******************************************************************************* ERROR: Unused parameter definitions: electron_density_maps.map.mtz_label_amplitudes (file "refine2.params", line 3) electron_density_maps.map.mtz_label_phases (file "refine2.params", line 4) electron_density_maps.map.likelihood_weighted (file "refine2.params", line 5) electron_density_maps.map.obs_factor (file "refine2.params", line 6) electron_density_maps.map.calc_factor (file "refine2.params", line 7) electron_density_maps.map.kicked (file "refine2.params", line 8) electron_density_maps.map.fill_missing_f_obs_with_weighted_f_model (file "refine2.params", line 9) electron_density_maps.map.mtz_label_amplitudes (file "refine2.params", line 12) electron_density_maps.map.mtz_label_phases (file "refine2.params", line 13) electron_density_maps.map.likelihood_weighted (file "refine2.params", line 14) electron_density_maps.map.obs_factor (file "refine2.params", line 15) electron_density_maps.map.calc_factor (file "refine2.params", line 16) electron_density_maps.map.kicked (file "refine2.params", line 17) electron_density_maps.map.fill_missing_f_obs_with_weighted_f_model (file "refine2.params", line 18) ******************************************************************************* Sorry: Unused parameter definitions: Please check the input file(s) for spelling errors and obsolete parameter definitions. To disable this error message, add --unused_ok to the command line arguments. I also tested the input file using : libtbx.phil refine2.params and it seems OK? Would be great if you could tell me where I am going wrong! Thanks a lot for your help in advance! Sabine -- ------------------------------------------ Dr. Sabine Schneider Ludwig-Maximilians-University Department of Chemistry and Biochemistry Butenandtstrasse 5-13, Building F 81377 Munich Germany Phone: +49 (0)89 2180 77752 Fax: +49 (0)89 2180 77756 http://www.carellgroup.de/

2 1

A request
by Jonathan Grimes 15 Sep '09

15 Sep '09

Are there plans to implement STRICT NCS refinement in Phenix ?? For virus structures I am stuck with using CNS. Thanks Jon -- Dr. Jonathan M. Grimes, University Research Lecturer Division of Structural Biology Wellcome Trust Centre for Human Genetics University of Oxford Roosevelt Drive, Oxford OX3 7BN, UK Email: Jonathan(a)strubi.ox.ac.uk, Web: www.strubi.ox.ac.uk Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547

2 2

omit map with phases
by Jianghai Zhu 14 Sep '09

14 Sep '09

Hi, When I am using phenix.autobuild to calculate an SA_omit map, I found out the phenix.autobuild automatically used the phases in my mtz file. How does phenix.autobuild use the phases? and is it a good idea to use phases in omit map calculation? and what kind of phases are preferred, experimental phases, phases after density modification, and phases after multi-crystal averaging? Thanks. -- Jianghai

2 1

Using SAXS data for phasing at mediocre resolution.
by Francis E Reyes 14 Sep '09

14 Sep '09

Hi all I'm looking for anyone who has had (practical) experience using SAXS data to phase 4.2 A crystals. Please email me. FR --------------------------------------------- Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

1 0

Sequence file for DNA
by jens j birktoft 12 Sep '09

12 Sep '09

Hi: What is the proper format for a sequence file for double stranded DNA duplex/helix ? Do both strands have to be entered, separated by >'s or just one of the complimentary strands Cheers Jay

2 1

Phaser-Gui question
by Jonathan Grimes 11 Sep '09

11 Sep '09

Dear Developers, As a late developer I have recently started to use the new GUI. Its very impressive but what I would like to do is to fire off a number of jobs to vary parameters say in refinement or auto-rebuilding. I havent been able to work out how to submit multiple jobs via the same configuration tab window. Is this possible ? Am I missing a trick. Thanks Jon -- Dr. Jonathan M. Grimes, University Research Lecturer Division of Structural Biology Wellcome Trust Centre for Human Genetics University of Oxford Roosevelt Drive, Oxford OX3 7BN, UK Email: Jonathan(a)strubi.ox.ac.uk, Web: www.strubi.ox.ac.uk Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547

2 3

SA omit map
by Pascal Egea 11 Sep '09

11 Sep '09

Dear All,I have a theoretical/practical question about omit maps and refinement. I am completing the refinement (in Phenix) of a protein-ligand complex at 1.3A resolution. I solved it by MR and automatic rebuilding of the protein alone first then built in the ligand. Rfree and Rfac are 19.4%/18.2% after TLS and water-picking in Phenix. The model includes everything protein, water, ligand and some ions. However I have some slight doubts one region in my ligand. What would be the best map, less biased, to look at this "very late" stage of the refinement. Are composite or systematic SA omit map useful options at this stage ? Thanks a lot in advance Pascal F. Egea, PhD Assistant Professor UCLA, David Geffen School of Medicine Department of Biological Chemistry 314 Biomedical Sciences Research Building office (310)-825-1013 lab (310)-825-8722 email pegea(a)mednet.ucla.edu

3 3

Re: [phenixbb] SA omit map
by Thomas C. Terwilliger 11 Sep '09

11 Sep '09

Hi Pascal, I think that if you are only concerned about one ligand then there are four overall options. The first, going back before you added the ligand, is likely to be the least biased, then the iterative-build omit, then the SA-omit and kicked maps. The iterative-build omit map is probably the best way to get rid of bias once it has been introduced, but it is also very computationally intensive. As you are only interested in the ligand, you probably do not need to do a composite map, saving you a lot of time. So the options are: 1. You can go back to the structure you had just prior to adding that ligand, and simply refine that structure and look carefully at the maps. As the structure has never seen the ligand, you have no worries about bias at all in that map. Of course that map may be from a much earlier stage, so it may not be so clear either...leading to the other options of.. 2. Take your current structure and run an SA-omit map or an iterative-build omit map, omitting around a PDB file that you create that contains only the ligand. 3. Or, pretty much equivalent to #2, you can remove your ligand from the structure and just do a run of SA or rebuild-in-place and calculate a map, 4. Or you can calculate a kicked map. For the kicked map, quoting Pavel Afonine: in your parameter file just add another map scope to the electron_density_maps scope, like this: electron_density_maps { map { mtz_label_amplitudes = "2FOFCWT_kick" mtz_label_phases = "PH2FOFCWT_kick" likelihood_weighted = True obs_factor = 2 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = False } map { mtz_label_amplitudes = "FOFCWT_kick" mtz_label_phases = "PHFOFCWT_kick" likelihood_weighted = True obs_factor = 1 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = False } } This will create two additional kick maps in addition to the default maps. All the best, Tom T , >> Dear All,I have a theoretical/practical question about omit maps and >> refinement. >> I am completing the refinement (in Phenix) of a protein-ligand complex at >> 1.3A resolution. I solved it by MR and automatic rebuilding of the protein >> alone first then built in the ligand. Rfree and Rfac are 19.4%/18.2% after >> TLS and water-picking in Phenix. The model includes everything protein, >> water, ligand and some ions. >> However I have some slight doubts one region in my ligand. >> What would be the best map, less biased, to look at this "very late" stage >> of the refinement. Are composite or systematic SA omit map useful options >> at this stage ? >> >> Thanks a lot in advance >> >> >> Pascal F. Egea, PhD >> Assistant Professor >> UCLA, David Geffen School of Medicine >> Department of Biological Chemistry >> 314 Biomedical Sciences Research Building >> office (310)-825-1013 >> lab (310)-825-8722 >> email pegea(a)mednet.ucla.edu >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >>

4 4

Auto builiding
by Jonathan Grimes 11 Sep '09

11 Sep '09

Dear Developers, I have a molecular replacement solution with a model that has 58 seq identity to my protein. There is 1 insertion in my protein of 1 residue and 1 deletion of 4 residues compared to the model. There are 2 mols in the asym unit. When I run autobuild with standard settings (but either Auto or Yes for the rebuild in place) it falls over with this error. **************************************** AutoBuild Input failed Sorry, the PDB file and sequence file could not be aligned (with no gaps and >50.0% identity) Please restart the wizard... You have several possibilities to try .... You can set rebuild_in_place=No You can set input_sequence_file=None You can edit your model to make sure it has no residues extending N-terminal of the beginning of the corresponding sequences in your sequence file You can set min_seq_identity_percent to a lower value You can set highest_resno to a higher value You can specify start_chains_list if your PDB file sequence starts with a residue number greater than the number of residues in the sequence. **************************************** It runs with rebuild_in_place=No but given the low resolution of the data (3.5A) I thought it would be best to keep as much of the model as possible. What am I doing wrong. Thanks Jon -- Dr. Jonathan M. Grimes, University Research Lecturer Division of Structural Biology Wellcome Trust Centre for Human Genetics University of Oxford Roosevelt Drive, Oxford OX3 7BN, UK Email: Jonathan(a)strubi.ox.ac.uk, Web: www.strubi.ox.ac.uk Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547

2 1

Re: [phenixbb] SA omit map
by Gino Cingolani 11 Sep '09

11 Sep '09

Dear Pascal, my suggestion to convince yourself that your ligand is there ..... 1. omit the atoms corresponding to your ligand from your pdb 2. compute electron density difference maps using data between 15-2.5A. High res maps (1.3-2.5A) will look worst than medium res maps if your ligand is partially occupied/mobile (typically bound on the surface of your proteins as opposed to a cavity). 3. Also, make sure you aren't wiping off the ligand by using an improper solvent masks during solvent flattening. If your ligand is really there, but not quite there.... you may try to pressure freeze your crystals instead of using conventional cryo-protectants. Good luck. Gino

1 0

how to generate anomalous difference map in phenix
by crystallogrphy 10 Sep '09

10 Sep '09

Hi, Does anyone know how to generate anomalous difference map by phenix? I have the data file with the scalepack format and the refined model against this data. Thanks!

3 2

Changing the resolution cutoff for water picking
by Sam Stampfer 10 Sep '09

10 Sep '09

Hi, I'm refining a 2.88 resolution structure and would like to pick waters. I assume the default low_resolution is set to 2.8 Angstroms and so my lower resolution map is not yielding any waters. How do I change the resolution cutoff for water picking to be 3.0 Angstroms? I tried adding "refinement.ordered_solvent.low_resolution=3.0" to my command line arguments and phenix is reading this, but the refinement crashes about 15 seconds in with the message: ================== Extract refinement strategy and selections ================= Sorry: Selection string 'water' results in empty selection (selects no atoms). Thanks for your help! -Sam

2 3

Ligandfit problems with ligand geometry
by Kendall Nettles 10 Sep '09

10 Sep '09

I just tried ligandfit for the first time and it did not maintain proper geometry of the ligand. There were problems with both bond lengths and planarity. Is there a way to specify a .cif file? The ligand pdb was generated with PROGRD2, and I have had good success refining a structure that contains a very close analog with phenix.refine. Kendall Nettles

2 1

Phaser and anisotropy question
by Peter Grey 10 Sep '09

10 Sep '09

Dear Phenix users, I have a very anisotropic data as phaser reports anisotropic deltaB = 60.2. I would be grateful for advice of several issues. 1.Could you please tell me if phaser map coefficients FWT,PHWT take into account the anisotropic scaling ? 2.This means that these coefficients will be different from those calculated from a partial model in sigmaa because sigmaa has no anisotropic scaling (and no bulk solvent correction) ? 3.In the case of such severe anisotropy can the scaling diminish too strongly the well measured high resolution reflections ? If so should I calculate the coefficients my self by sigmaa and not use pahser mtz output or is there a better solution ? Many thanks in advance for sharing your thoughts and experience, Peter.

4 5

Re: [phenixbb] Phenix crashes
by Katya Heldwein 10 Sep '09

10 Sep '09

Nat, 1.4-160 works just fine. Thank you. Katya Ekaterina Heldwein, Ph.D. Assistant Professor Department of Molecular Biology and Microbiology Tufts University School of Medicine 136 Harrison Ave Boston, MA 02111 phone: 617-636-0858 fax: 617-636-0337 e-mail: katya.heldwein(a)tufts.edu phenixbb-request(a)phenix-online.org wrote: > Send phenixbb mailing list submissions to > phenixbb(a)phenix-online.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.phenix-online.org/mailman/listinfo/phenixbb > or, via email, send a message with subject or body 'help' to > phenixbb-request(a)phenix-online.org > > You can reach the person managing the list at > phenixbb-owner(a)phenix-online.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of phenixbb digest..." > > > Today's Topics: > > 1. Phenix crashes (Katya Heldwein) > 2. Re: Phenix crashes (sbiswas2(a)ncsu.edu) > 3. Re: Phenix crashes (Nathaniel Echols) > 4. Re: Phenix crashes (Nathaniel Echols) > 5. specifying column labels for input MTZ file > (Tirumala Kumar Chowdary) > 6. Re: specifying column labels for input MTZ file > (Schubert, Carsten [PRDUS]) > 7. Re: specifying column labels for input MTZ file (Pavel Afonine) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 09 Sep 2009 12:02:36 -0400 > From: Katya Heldwein <Katya.Heldwein(a)tufts.edu> > Subject: [phenixbb] Phenix crashes > To: phenixbb(a)phenix-online.org > Message-ID: <20090909120236.c2mlsf9lww00kwsk(a)webmail.tufts.edu> > Content-Type: text/plain; charset=ISO-8859-1; format="flowed" > > Hi, > > I am running phenix-1.4-159 on an Intel Mac. I get the following error: > > Bus error (Python call stack above) > This crash may be due to a problem in any imported > Python module, including modules which are not part > of the cctbx project. To disable the traps leading > to this message, define these environment variables > (e.g. assign the value 1): > BOOST_ADAPTBX_FPE_DEFAULT > BOOST_ADAPTBX_SIGNALS_DEFAULT > This will NOT solve the problem, just mask it, but > may allow you to proceed in case it is not critical. > > If I fix it by > > setenv BOOST_ADAPTBX_FPE_DEFAULT 1 > > I still get the same error. > > If I also do > > setenv BOOST_ADAPTBX_SIGNALS_DEFAULT 1 > > I don't get the error but phenix crashes nonetheless. > > How do I get around this problem? > > Thanks, > > Katya > > > > > ------------------------------ > > Message: 2 > Date: Wed, 9 Sep 2009 12:17:36 -0400 (EDT) > From: sbiswas2(a)ncsu.edu > Subject: Re: [phenixbb] Phenix crashes > To: "PHENIX user mailing list" <phenixbb(a)phenix-online.org> > Message-ID: <1476.152.1.132.71.1252513056.squirrel(a)webmail.ncsu.edu> > Content-Type: text/plain;charset=iso-8859-1 > > Hi, > This looks like a version problem, try installing the latest nightly builds. > Shya > > > >> Hi, >> >> I am running phenix-1.4-159 on an Intel Mac. I get the following error: >> >> Bus error (Python call stack above) >> This crash may be due to a problem in any imported >> Python module, including modules which are not part >> of the cctbx project. To disable the traps leading >> to this message, define these environment variables >> (e.g. assign the value 1): >> BOOST_ADAPTBX_FPE_DEFAULT >> BOOST_ADAPTBX_SIGNALS_DEFAULT >> This will NOT solve the problem, just mask it, but >> may allow you to proceed in case it is not critical. >> >> If I fix it by >> >> setenv BOOST_ADAPTBX_FPE_DEFAULT 1 >> >> I still get the same error. >> >> If I also do >> >> setenv BOOST_ADAPTBX_SIGNALS_DEFAULT 1 >> >> I don't get the error but phenix crashes nonetheless. >> >> How do I get around this problem? >> >> Thanks, >> >> Katya >> >> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >> >> > > > > ------------------------------ > > Message: 3 > Date: Wed, 9 Sep 2009 09:37:50 -0700 > From: Nathaniel Echols <NEchols(a)lbl.gov> > Subject: Re: [phenixbb] Phenix crashes > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Message-ID: <2C512891-F9F0-40FB-AC0A-FA8C810F65AF(a)lbl.gov> > Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes > > On Sep 9, 2009, at 9:02 AM, Katya Heldwein wrote: > >> I am running phenix-1.4-159 on an Intel Mac. I get the following >> error: >> Bus error (Python call stack above) >> >> If I fix it by >> setenv BOOST_ADAPTBX_FPE_DEFAULT 1 >> I still get the same error. >> If I also do >> >> setenv BOOST_ADAPTBX_SIGNALS_DEFAULT 1 >> >> I don't get the error but phenix crashes nonetheless. >> >> How do I get around this problem? >> > > > Which programs are you running, and did you see a stack trace before > the error message? I just noticed the same thing running > phenix.refine from the same installer on my Mac, so it is probably an > undiagnosed bug. > > ------------------- > Nathaniel Echols > Lawrence Berkeley Lab > 510-486-5136 > NEchols(a)lbl.gov > > > > > > ------------------------------ > > Message: 4 > Date: Wed, 9 Sep 2009 09:46:24 -0700 > From: Nathaniel Echols <NEchols(a)lbl.gov> > Subject: Re: [phenixbb] Phenix crashes > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Message-ID: <6207C287-B0BB-4A7B-AD8E-2290222334FE(a)lbl.gov> > Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes > > On Sep 9, 2009, at 9:17 AM, sbiswas2(a)ncsu.edu wrote: > >> Hi, >> This looks like a version problem, try installing the latest nightly >> builds. >> Shya >> > > > Actually, 1.4-159 was the latest build until ten minutes ago, but I > just checked 1.4-160 and it does not appear to have this problem, so > it's now ready to download. Sorry for the trouble. > > -Nat > > ------------------- > Nathaniel Echols > Lawrence Berkeley Lab > 510-486-5136 > NEchols(a)lbl.gov > > > > > > ------------------------------ > > Message: 5 > Date: Wed, 09 Sep 2009 14:10:27 -0400 > From: Tirumala Kumar Chowdary <Tirumala.Chowdary(a)tufts.edu> > Subject: [phenixbb] specifying column labels for input MTZ file > To: phenixbb(a)phenix-online.org > Message-ID: <20090909141027.belblmob7s4s440w(a)webmail.tufts.edu> > Content-Type: text/plain; charset=ISO-8859-1; format="flowed" > > Hi, > > I am trying to run phenix.refine with a sharp output MTZ file (column > labels H K L NUMORB FB PHIB FOM HX HY FH PHIH FP SIGFP HLA HLB HLC HLD > HL0 Fcent PHIcent FOMcent Fmap PHImap FHref PHIHref Fav SIGFav). > > Phenix.refine stopped at > > 'Multiple equally suitable arrays of observed xray data found. > > Possible choices: > sharp_sad_se_eden.mtz:FP,SIGFP > sharp_sad_se_eden.mtz:Fav,SIGFav > > Please use refinement.input.xray_data.labels' > > Can someone tell me on how to use this > 'refinement.input.xray_data.labels' and how to specify which column > labels to use. There is nothing written in the documentation about it. > > Thanks > Tirumal > > > > > > > ------------------------------ > > Message: 6 > Date: Wed, 9 Sep 2009 14:22:40 -0400 > From: "Schubert, Carsten [PRDUS]" <CSCHUBER(a)its.jnj.com> > Subject: Re: [phenixbb] specifying column labels for input MTZ file > To: "PHENIX user mailing list" <phenixbb(a)phenix-online.org> > Message-ID: > <204D6E1BD9ACEA40B3F76FE9C125528F035DE9FF(a)JNJUSSHGMS01.na.jnj.com> > Content-Type: text/plain; charset="us-ascii" > > Tirumal: > > refinement.input.xray_data.labels="FP,SIGFP" > > should do the trick. > > Cheers, > > Carsten > > > >> -----Original Message----- >> From: phenixbb-bounces(a)phenix-online.org [mailto:phenixbb- >> bounces(a)phenix-online.org] On Behalf Of Tirumala Kumar Chowdary >> Sent: Wednesday, September 09, 2009 2:10 PM >> To: phenixbb(a)phenix-online.org >> Subject: [phenixbb] specifying column labels for input MTZ file >> >> Hi, >> >> I am trying to run phenix.refine with a sharp output MTZ file (column >> labels H K L NUMORB FB PHIB FOM HX HY FH PHIH FP SIGFP HLA HLB HLC >> > HLD > >> HL0 Fcent PHIcent FOMcent Fmap PHImap FHref PHIHref Fav SIGFav). >> >> Phenix.refine stopped at >> >> 'Multiple equally suitable arrays of observed xray data found. >> >> Possible choices: >> sharp_sad_se_eden.mtz:FP,SIGFP >> sharp_sad_se_eden.mtz:Fav,SIGFav >> >> Please use refinement.input.xray_data.labels' >> >> Can someone tell me on how to use this >> 'refinement.input.xray_data.labels' and how to specify which column >> labels to use. There is nothing written in the documentation about it. >> >> Thanks >> Tirumal >> >> >> >> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >> > > > > > ------------------------------ > > Message: 7 > Date: Wed, 09 Sep 2009 11:24:46 -0700 > From: Pavel Afonine <PAfonine(a)lbl.gov> > Subject: Re: [phenixbb] specifying column labels for input MTZ file > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Cc: Tirumala.Chowdary(a)tufts.edu > Message-ID: <4AA7F2EE.6080106(a)lbl.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi Tirumala, > > I agree, you are not the first who confused by this and an example right > in the message would help. > > First, your MTZ file contains the following data: (FP,SIGFP) and > (Fav,SIGFav) and it is your choice to select the one that you want to > use in refinement. > > Second, once decided on the data - for example it is FP, then just add > to your command line this: > > refinement.input.xray_data.labels=FP > > or, which is the same > > xray_data.labels="FP,SIGFP" > > Pavel. > > > > On 9/9/09 11:10 AM, Tirumala Kumar Chowdary wrote: > >> Hi, >> >> I am trying to run phenix.refine with a sharp output MTZ file (column >> labels H K L NUMORB FB PHIB FOM HX HY FH PHIH FP SIGFP HLA HLB HLC HLD >> HL0 Fcent PHIcent FOMcent Fmap PHImap FHref PHIHref Fav SIGFav). >> >> Phenix.refine stopped at >> >> 'Multiple equally suitable arrays of observed xray data found. >> >> Possible choices: >> sharp_sad_se_eden.mtz:FP,SIGFP >> sharp_sad_se_eden.mtz:Fav,SIGFav >> >> Please use refinement.input.xray_data.labels' >> >> Can someone tell me on how to use this >> 'refinement.input.xray_data.labels' and how to specify which column >> labels to use. There is nothing written in the documentation about it. >> >> Thanks >> Tirumal >> >> >> >> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >> >> > > > ------------------------------ > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb > > > End of phenixbb Digest, Vol 46, Issue 14 > **************************************** >

4 4

run autosol with rough phases from shelx?
by Francis E Reyes 09 Sep '09

09 Sep '09

Hi all Is it possible to input the phs file from a shelx run into an autosol run for some phase improvement with solve/resolve?? I tried putting in the HA sites but then the resultant map is worse. Also what are acceptable skews for low resolution phasing (worse than 4A) ? I understand the docs say 0.1 but does that also apply for low res? Thanks FR --------------------------------------------- Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

1 0

Phenix crashes
by Katya Heldwein 09 Sep '09

09 Sep '09

Hi, I am running phenix-1.4-159 on an Intel Mac. I get the following error: Bus error (Python call stack above) This crash may be due to a problem in any imported Python module, including modules which are not part of the cctbx project. To disable the traps leading to this message, define these environment variables (e.g. assign the value 1): BOOST_ADAPTBX_FPE_DEFAULT BOOST_ADAPTBX_SIGNALS_DEFAULT This will NOT solve the problem, just mask it, but may allow you to proceed in case it is not critical. If I fix it by setenv BOOST_ADAPTBX_FPE_DEFAULT 1 I still get the same error. If I also do setenv BOOST_ADAPTBX_SIGNALS_DEFAULT 1 I don't get the error but phenix crashes nonetheless. How do I get around this problem? Thanks, Katya

3 3

question about pick water in autobuild
by crystallogrphy 08 Sep '09

08 Sep '09

Hi, I am building a model against a 2.1A data set using phenix.autobuild. Right now Rfree is about 35%. I do not want to pick water in this stage because I see denisty at N-terminal of my model which need to build more residues. However, the program still picks water even after I say 'place_waters=False'. Does anyone know why? phenix.autobuild data=exptl_fobs_phases_freeR_flags.mtz model=AutoBuild_run_4_/overall_best-090905a.pdb seq_file=../ztb-sd.seq refinement.place_waters=False refinement.refine_with_ncs=True nproc=2

5 6