- phenixbb - phenix-online.org

phenix pdp files and coot - FIXED
by nihmmayerm 13 Aug '08

13 Aug '08

Hi, The problem was that coot choked on the TER and BREAK lines in the PDB, once I removed these 0.4.1 reads the phenix PDBs fine. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ I've just finished refinements with latest version of phenix (/phenix-1.3-final/build/mac-intel-osx/bin/phenix) in which I used riding hydrogens added with reduc (Molprobity) version and TLS - so I have anisou records - and a bunch of acs. When I open files in coot (coot/0.4.1/bin/coot) I see only 1 chain (I have a dimer chain A and B) and no solvent or other heteroatoms. The file displays fine in pymol - but I want to rebuild with coot. Any ideas ? I'm using the SBGrid install of coot, and a local installation of phenix. Thanks - Mark

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phenix pdp files and coot
by nihmayerm 13 Aug '08

13 Aug '08

Hi, I've just finished refinements with latest version of phenix (/phenix-1.3-final/build/mac-intel-osx/bin/phenix) in which I used riding hydrogens added with refine (Molprobity) version and TLS - so I have anisou records - and a bunch of acs. When I open files in coot (coot/0.4.1/bin/coot) I see only 1 chain (I have a dimer chain A and B) and no solvent or other heteroatoms. The file displays fine in pymol - but I want to rebuild with coot. Any ideas ? I'm using the SBGrid install of coot, and a local installation of phenix. Thanks - Mark

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Segmentation fault with twin-law refinement
by hari jayaram 13 Aug '08

13 Aug '08

Hi I have discovered that my data in the P3 spacegroup is potentially twinned. Truncate and phenix.xtriage indicate that the twin fraction is pretty high ( between 0.35 and 0.42). I am still new to twinned data refinement and still dont know which twin law to pick from the three possibilities for P3 that xtriage lists. I am emailing because , Regardless of the twin law I try , phenix.refine crashes with a Segmentation fault on my Mac Pro leopard 10.5.2 running phenix. 1.3b-rc6 The command that ends with a Python crash and segmentation fault is Command used: phenix.refine cy_p10_2_28.1.pdb cy_p10_2_28.1_unique1.mtz simulated_annealing=true model.ncs refinement.main.ncs=true --overwrite refinement.ncs.excessive_distance_limit=None strategy=group_adp+individual_sites twin_law='-h,-k,l' refinement.input.xray_data.labels=F_p10-2,SIGF_p10-2 > phenix_run2_mhmkl_simulanneal.log phenix.xtriage outputs Statistics depending on twin laws ------------------------------------------------------------------ | Operator | type | R obs. | Britton alpha | H alpha | ML alpha | ------------------------------------------------------------------ | -h,-k,l | M | 0.100 | 0.406 | 0.407 | 0.393 | | h,-h-k,-l | M | 0.071 | 0.426 | 0.439 | 0.458 | | -k,-h,-l | M | 0.090 | 0.411 | 0.417 | 0.415 | ------------------------------------------------------------------ Can you tell me if there is something I am doing wrong . Thanks a tonne for your help Hari Jayaram Postdoc , Brandeis University

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phenix.reduce
by Mayer, Mark (NIH/NICHD) [E] 13 Aug '08

13 Aug '08

Hi, Does phenix.reduce correctly handle pdb files with alt confs? I ran reduce on such a file ang got a warning that only A was used, and when i checked output there were no H on AC B residues. I then sent file to Molprobity server, ran reduce, and now there are H on residues for both ACs. I'm doing this so I can refine with riding hydrogens. Thanks MLM

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secondary structure restraints
by Nikos Pinotsis 11 Aug '08

11 Aug '08

Dear all, I am refinining a 3.5 A structure where several of fragments are already determined in higher resolution (similar to the case I found below). In addition a large part of the structure is quite disordered (two out of four chains). I found a reply about a year ago that secondary structure restraints are not implemented in phenix, is there any new developements that can help the refinement in low resolution? (I have already employed NCS other common posibilities). thank you in advance for any help and best regards Nikos >/ On May 4, 2007, at 5:10 PM, Pavel Afonine wrote: />/ />>/ Hi Jianghai, />>/ />>/ I see several possibilities to think about or/and try out: />>/ />>/ 1) Fix the coordinates of atoms in the domains for which the high />>/ resolution structure is available and refine the rest; />>/ 2) Refine the domains for which the high resolution structure is />>/ available as rigid bodies and for the rest refine individual parameters; />>/ 3) There is no specific option in phenix.refine to restrain the />>/ secondary structure elements, however there is a tedious way of doing />>/ this (according to Ralf) by defining custom bonds and angles between />>/ specific atoms forming the secondary structure motifs. Look />>/ "Definition of custom bonds and angles" in the latest CCI Apps />>/ phenix.refine documentation for technical details. />>/ />>/ You can perform "1)" and "2)" in ONE refinement run by combining />>/ several refinement strategies and using specific selections for />>/ refinable parameters. />>/ />>/ Overall, at 3.8A resolution the refinement of individual atomic />>/ parameters (coordinates, B-factors) is questionable. I would consider />>/ to try to refine group parameters for B-factors (trough TLS or/and />>/ group B (like one B per residue)) and try to switch between rigid />>/ body refinement of smaller fragments of your model and refinement />>/ individual positional parameters or mix of individual and rigid body />>/ refinement. />>/ />>/ Also, I will think about making a specific option for automatic />>/ generation of secondary structure restrains. However, given the />>/ amount of work it may require this option will not appear in near future. />>/ />>/ Pavel. />>/ />>/ />>/ Jianghai Zhu wrote: />>>/ Hi all, />>>/ />>>/ I am refining a low resolution structure (~3.8 A). For some of the />>>/ domains in the structure, we already have high resolution />>>/ structures. Despite of some conformational changes in some loops, />>>/ the core structures should be the same. I am wondering if it is />>>/ possible to restrain the secondary structures in phenix.refine. />>>/ />>>/ Thanks. />>>/ />>>/ Jianghai/ -- --------------------------------- Dr. Nikos Pinotsis Section of Structural Biology Institute of Cancer Research Chester Beatty Laboratories 237 Fulham Road London SW3 6JB, UK Tel: +44 20 7153 5453 / 5447 --------------------------------- The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.

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dihedral error
by Simon Kolstoe 08 Aug '08

08 Aug '08

phenix.refine keeps on stopping with the error: AssertionError: Conflicting dihedral restraints: tor id: var_002 1. definition from: residue: DRG, conformer A 2. definition from: residue: DRG, conformer A atoms: " CB DRG A 500 " " OG1 DRG A 500 " " PAL DRG A 500 " " OAF DRG A 500 " It is for a phospho-threonine residue whose dictionary I made in PRODRG. I've tried all the different charge states of the phosphate however phenix gives the same error every time. Any ideas? Thanks, Simon

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ncs in phenix.autobuild
by wang kaituo 07 Aug '08

07 Aug '08

Hi all, I failed in running phenix.autobuild. The end of the logfile said : ______________________________________________________ Build cycle 2 of 11 method:rebuild ...Using simple_ncs_from_pdb to find NCS Residues expected: [62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74] Residues found : [] ******************************************************************************** Failed to carry out AutoBuild_build_cycle: Did not find expected residues in get_xyz_list _____________________________________________________________ The two ncs chain sequence is not exactly same , some sidechain missing and some connectivity not well. But the residue 62-74 is there in both chains. Have the ncs group to be exactly same to find NCS? how can i fix this? ps: phenix.simple_ncs_from_map works well with my pdb. using the ncs_spec file also not works many thanks kaituo

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riding hydrogens
by Jianghai Zhu 06 Aug '08

06 Aug '08

Hi, I used phenix.reduce to add riding hydrogens. After phenix.refine, the structure got a good score from MolProbity. However, if I stripped the riding hydrogens from the structure and let MolProbity to add hydrogens before the analysis, I got a much worse score, especially the clash score. Does phenix.refine refine the hydrogen positions? -- Jianghai

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DNA restraints
by jens j birktoft 06 Aug '08

06 Aug '08

Hi, Is there a way to restrain selected hydrogen bonds between base pairs during the refinement of DNA structures ? CNS has something like DNA_RNA.def if I remember correctly and I am looking for something of that nature. Cheers Jens -- Jens J. Birktoft - e-mail: jens.knold(a)gmail.com slow-mail: 350 Central Park West, Suite 9F, New York, NY 10025 use 212-749-5057 for ALL phone calls

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Deborah Palestrant is out of the office.
by deborah.palestrant＠novartis.com 05 Aug '08

05 Aug '08

I will be out of the office starting 08/05/2008 and will not return until 08/11/2008.

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torsion angle dynamics simulated annealing?
by Bryan W. Lepore 04 Aug '08

04 Aug '08

i was wondering if someone could comment on any possibility of implementing torsion angle dynamics in phenix's simulated annealing procedure, in a future release of phenix? i.e. is that "in the works"? thanks! -bryan 1

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phenix.refine: Override 'Number of bonds with excessive lengths'
by Martin.Laurberg 04 Aug '08

04 Aug '08

Dear All, Is there a way to override the phenix.refine Setup Restraints Manager, preventing phenix.refine from terminating if the model features a lot of excessive bond lenghts? Thanks, /Martin ========================== Set up restraints manager ========================== .... Bonds with excessive lengths: Distance model: 50.2364 (ideal: 1.525) ATOM 1336 C3' DC B 20 12.611 28.560 12.463 1.00 42.81 C ATOM 1338 C2' DC B 20 -11.801 15.989 54.531 1.00 42.03 C .... Sorry: Number of bonds with excessive lengths: 71 -- Martin Laurberg, PhD Noller Laboratory 225 Sinsheimer Laboratories University of California at Santa Cruz CA-95064 Santa Cruz USA Tel +1 (831) 459 35 84 Fax +1 (831) 459 37 37

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Wishful thinking with AutoBuild?
by Francis E Reyes 04 Aug '08

04 Aug '08

Hello all Given a mediocre to bad experimental density map, what hopes does AutoBuild have of building a model? i.e. Should I be able to tell clear helicies and side chain density in the experimental density map before even attempting an autobuild? 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

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GUI inactivity
by David Hoover 04 Aug '08

04 Aug '08

We have RedHat Enterprise Linux 5, and the Phenix installation went just fine. When I fired up the GUI, it looked ok, but the inset was blank. Many of the buttons seemed inactive as well. Is there any support for installation beyond that on the web page? David Hoover, Helix Systems Staff, CIT/NIH

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Ordered solvent - wish list
by Jendrek 04 Aug '08

04 Aug '08

Hi All, On the matter of ordered solvent I was just wondering if fixing specific waters (like ones close to metals) was implemented in the latest release. Also, it would be a nice touch if the water list was ordered according to some criteria. In my lab we prefer to have them in decreasing B factors - but that is just wishing... Regards, Andrzej -- Andrzej LYSKOWSKI, Ph.D. (andrzej[.]lyskowski[(a)]helsinki[.]fi) Institute of Biotechnology - Structural Biology & Biophysics P. O. Box 65 - Viikinkaari 1 Floor/Room: 4/4316 Mail: FIN-00014 University of HELSINKI, FINLAND Delivery: FIN-00710 University of HELSINKI, FINLAND TEL.: 358 9 191 58921 FAX : 358 9 191 59940

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ordered solvent - parameters?
by Mark Collins 01 Aug '08

01 Aug '08

Hi All I was just going through the .help section and website documentation for ordered_solvent. And wonder if somebody could enlighten me as too the meanings of; ordered_solvent { primary_map_type = mFobs-DFmodel secondary_map_type = 2mFobs-DFmodel h_bond_min_mac = 1.8 h_bond_min_sol = 1.8 h_bond_max = 3.2 } peak_search { map_next_to_model { use_hydrogens = False } max_number_of_peaks = None peak_search { peak_search_level = 1 max_peaks = 0 interpolate = True min_distance_sym_equiv = None general_positions_only = False min_cross_distance = 1.8 } What is the difference between the primary and secondary map? Is there away to pick sites in one and remove in another? Eg. pick sites at 3 sigma in FoFc and remove if 1.2 sigma in 2FoFc. I thought h-bonding was generously about 2.4-3.6A so why the 1.8 and 3.2 defaults? Also if use_hydrogens = True, does the refinement use h_bond parameters instead of model_peak_dist and peak_peak_dist parameters, or both? Also what do all of the peak_search parameters do? And finally does anyone have any recommendations for progessively changing the ordered_solvent parameters? In CNS we used to gradually lower the 2FoFc peak picking (and deleting) and increase the bfactor_max for deleting? Thanks Mark

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Maintaining the sugar puckerings
by YS. Chung 31 Jul '08

31 Jul '08

Hi all, I have a protein-DNA structure at 3 angstroms that I have been refining with refmac5. I have recently started to look into using phenix.refine instead. However, I am still having some problems with the sugar puckering of my DNA which is an ideal B-DNA and should be kept C2'-endo, but keeps changing to C1'-exo or C3'-endo after refinement with phenix. I have looked at the .cif files for the DNA and may update the restraints. Is this the easiest way to go about restraining the sugar puckering? Thank you, Yu Seon Chung

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calculating a phased anomalous difference map for twinned data in phenix.refine
by Michael Hothorn 31 Jul '08

31 Jul '08

Hi, to confirm the nature of a metal ion in my active site, I want to calculate a phased anomalous difference map in phenix.refine. However my crystals in SG P3(2) are twinned with twin law h,-h-k,-l and a fraction of about 40%. Is there a way to calculate an informative map in phenix.refine in this case? best Michael

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SA-omit maps for carbohydrates
by Enrico Girardi 30 Jul '08

30 Jul '08

Dear All, I would like to create a SA-omit map for two carbohydrate chains present in my structure. My attempts using the command phenix.autobuild data=data.mtz model=final.pdb omit_box_pdb=cho2.pdb composite_omit_type=sa_omit lead to a message in the log file saying: Failed to carry out AutoBuild_set_up_build: Sorry, unable to define an omit region with cho2.pdb res_start = None res end = None chain = '' ? Possibly no atoms? The procedure works fine with protein residues so I am assuming that phenix.autobuild is ignoring the sugars in the original pdb file (as it says in the log file..). Is this correct? How can I fix the problem? I am running Phenix 1.3b. Many thanks in advance for your help. Regards Enrico -- Enrico Girardi Randall Division of Cell and Molecular Biophysics King's College London New Hunt's House Guy's Campus London SE1 1UL Tel +44 (0)20 7848 6419 Fax +44 (0)20 7848 6435

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New PHENIX prerelease 1.3-rc4
by Paul Adams 28 Jul '08

28 Jul '08

Dear PHENIX Users, there is a new prerelease of PHENIX available (1.3, release candidate 4). It can be downloaded from the PHENIX web page as usual: http://www.phenix-online.org/ Cheers, Paul -- Paul Adams Deputy 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. Administrator: Delia Clark [ DNClark(a)lbl.gov ][ 1-510-486-6331 ] --

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phenix.automr
by Ivan Campeotto 28 Jul '08

28 Jul '08

Dear All, I am trying to use Phenix AutoMR followed by Autobuild. The problem is that in the output file "overall_best_refine_map_coeffs.mtz" from Autobuild the Fc values have been set to zero. The Fc values are not zero in the output file MR.1.mtz coming from AutoMR if it may be of help. Any suggestion to fix this problem will be appreciated. Thank you in advance Ivan

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phenix.automr problem
by allbette＠gmail.com 25 Jul '08

25 Jul '08

Dear all I tried to solve a structure by using phenix.automr. I am not sure how many molecules in the asymmetric unit(2-8molecules). How I can tell phenix.automr (phaser) that search at least 2 molecules in asymmetric unit use command line. Any suggestions are welcome.Thank you in advance. carl soja

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Re: [phenixbb] autobuild failed
by Thomas C. Terwilliger 24 Jul '08

24 Jul '08

Dear Kaituo, I'm sorry for the problem! I'm not certain what went wrong in this case. It could be that the size of the structure is too big, or it could be a problem with autobuild, or it could be a problem with slow read/write to your file system. The error message "Unable to read ok_file...trying bigger version" will occur if resolve does not finish writing out the file "resolve.ok" immediately after finishing. If you are running on a system that is NFS-mounted, you might try instead running on the local disk. This might fix it. Otherwise, can you help me figure this out by eliminating other possibilities: 1. Can you tell me the version of phenix you are using and what machine this is on: echo $PHENIX_VERSION uname -a 2. Can you send me the entire log file AutoBuild_run_1_1.log 3. Can you send me the file AutoBuild_run_1_/TEMP0/temporary.com 4. If you are willing to send your data, that would be helpful: just tar up your data files and command file and then attach it to an email (but rename the file ".txt" so that it will get sent properly through my email system). Then I can try to reproduce the problem here. All the best, Tom T > My autobuild failed and the log file said: > Columns used: labin FP=F SIGFP=SIGF FreeR_flag=FreeR_flag > Unable to read ok_file...trying bigger version > Failed to run resolve > ---------------------------------- > TRIED resolve ...but not OK > > ********************************************************************************Failed > to carry out AutoBuild_set_up_build: > failure > > how t solve this? > thanks > > kaituo > > peking University, Beijing > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb >

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autobuild failed
by wang kaituo 24 Jul '08

24 Jul '08

My autobuild failed and the log file said: Columns used: labin FP=F SIGFP=SIGF FreeR_flag=FreeR_flag Unable to read ok_file...trying bigger version Failed to run resolve ---------------------------------- TRIED resolve ...but not OK ********************************************************************************Failed to carry out AutoBuild_set_up_build: failure how t solve this? thanks kaituo peking University, Beijing

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Re: [phenixbb] reflection files, anomalous data, and test set
by Ralf W. Grosse-Kunstleve 24 Jul '08

24 Jul '08

Hi Mark, > input { > xray_data { > file_name = ../testmtz.mtz > labels = "I(+),SIGI(+),I(-),SIGI(-)" > r_free_flags { > file_name = ../SePeak.hkl > label = TEST > test_flag_value = 1 }} Could you try this instead? xray_data { file_name = SePeak.sca labels = None r_free_flags { file_name = ../SePeak.hkl label = TEST test_flag_value = 1 }} Let me know if this gives the same error as before (could be). Ralf

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