- phenixbb - phenix-online.org

Phenix version 1.7-650 and Pymol
by Leonid Flaks 04 Feb '11

04 Feb '11

>On Tue, Feb 1, 2011 at 5:49 AM, Leonid Flaks<flaks at bnl.gov <http://phenix-online.org/mailman/listinfo/phenixbb>> wrote: >>/ Nat, As I reported minutes ago coot issue is solved. Now I clicked on pymol />>/ button - got an error: />>/ />/> /usr/local/crys/64/phenix-1.7-650/pymol/pymol.exe: error while loading />/> shared libraries: libXmu.so.6: cannot open shared object file: No such file />>/ or directory /> >That's a system library, and not something we distribute or otherwise >interfere with. Does PyMOL even work on the command line? > >thanks, >Nat Nat, pymol is installed as rpm binary and works fine from command line. The library in question is also installed from rpm: dunkin:/home/pxuser 104: rpm -qf /usr/lib64/libXmu.so.6 libXmu-1.0.5-2.fc13.x86_64 dunkin:/home/pxuser 105: rpm -q pymol pymol-1.3-3.20100705svn3911.fc14.x86_64 Could it be something like LD_LIBRARY_PATH or similar? To tell the truth my users are happy to have coot working but don't care too much about the pymol at the moment, so I would not put very high priority on this problem. By the way, I never received you reply - had to cut-and-paste from the web interface. I am subscribed to digest, which has not showed up yet. Thanks, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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Phenix version 1.7-650 and Pymol
by Leonid Flaks 01 Feb '11

01 Feb '11

On 02/01/2011 04:20 AM, phenixbb-request(a)phenix-online.org wrote: > Message: 11 > Date: Mon, 31 Jan 2011 16:37:14 -0800 > From: Nathaniel Echols<nechols(a)lbl.gov> > To: PHENIX user mailing list<phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] Phenix version 1.7-650 and coot > Message-ID: > <AANLkTim6ux3V6FcfhXr_0vhNf2P9GWXfBh3aexbZcZ41(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Fri, Jan 28, 2011 at 8:00 AM, Leonid Flaks<flaks(a)bnl.gov> wrote: >> > Hi! >> > I just installed phenix version 1.7-650 on fedora 14 64-bit and noticed that >> > if I start coot from within phenix interface, most of the icons on the right >> > hand side of the coot window are not displayed. >> > There is a lot of messages like this: >> > >> > Error loading icon: Couldn't recognize the image file format for file >> > '/usr/share/coot/pixmaps/residue-info.png' > Okay, apparently we missed an important environment variable in the > script that launches Coot from Phenix - several library paths need to > be cleansed to prevent conflicting with the libraries we distribute. > The one we didn't know about (because it never caused problems before) > appears to be XDG_DATA_DIRS. The crude fix for this is to edit > $PHENIX/phenix/phenix/command_line/start_coot.sh and add this line at > the end of a list of "unset" commands: > > unset XDG_DATA_DIRS > > It'll be fixed in the next build too. If this doesn't totally solve > the problem, let me know - I'm going to unset several other paths too, > but those didn't appear to have any effect on our Fedora 14 machine. > > -Nat Nat, As I reported minutes ago coot issue is solved. Now I clicked on pymol button - got an error: /usr/local/crys/64/phenix-1.7-650/pymol/pymol.exe: error while loading shared libraries: libXmu.so.6: cannot open shared object file: No such file or directory So, looks like we need to unset more variables indeed ;-) Meanwhile I'll just keep clicking on buttons... All the best, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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AutoBuild fails using NFS on Snow Leopard
by Chris Richardson 01 Feb '11

01 Feb '11

I've been having a problem running AutoBuild jobs in NFS-mounted project directories on Snow Leopard. The jobs start ok, but typically fail in a build cycle with the error "File exists". The problem is reproducible, but the exact details of the failure are not - the point at which the error occurs changes from run to run. Identical jobs run to completion if the project directory is on a local disk or an AFP-mounted volume. My guess is that it's a file locking issue, or maybe some sort of race condition in file creation. Has anybody else experienced this and if so, is there a solution? The details are: OS X 10.6.6, mounting volumes by NFS from a variety of machines (Ubuntu 10.0.4, OS X 10.6.6 & 10.4), Phenix 1.7-650. Regards, Chris -----%<----{ Log Extract }----- Sorry, a subprocess has failed... END OF LOG FILE /work/nedu/foop/phenix_nedu_nfs/AutoBuild_run_3_/TEMP0/RUN_FILE_3.log : rd desired_run_number=self.desired_run_number) File "/common/app/phenix-1.7-650/phenix/phenix/autosol/wizard_command_line.py", line 132, in __init__ overwrite_defaults=False,desired_run_number=desired_run_number) File "/common/app/phenix-1.7-650/phenix/phenix/wizards/AutoBuild.py", line 83, in __init__ init_OutputDir=init_OutputDir,init_RunInstance=init_RunInstance) File "/common/app/phenix-1.7-650/phenix/phenix/autosol/AutoBaseExtend.py", line 613, in local_init quiet=self.quiet,OutputDir=self.OutputDir) #032107 OutputDir File "/common/app/phenix-1.7-650/phenix/phenix/autosol/RunWizardPDS.py", line 65, in __init__ self.ScriptPDS=ScriptPDS(workspace=workspace) File "/common/app/phenix-1.7-650/phenix/phenix/pds/ScriptPDS.py", line 29, in __init__ PhenixDataStorage.__init__(self, dirname) File "/common/app/phenix-1.7-650/phenix/phenix/pds/PDS.py", line 233, in __init__ os.mkdir(self.dirname) OSError: [Errno 17] File exists: 'PDS/AutoBuild_run_1_' Possibly this subprocess is run on a machine with different architecture than the main process? -- Dr Chris Richardson :: Sysadmin, structural biology, icr.ac.uk 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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Re: [phenixbb] Phenix version 1.7-650 and coot - SOLVED!
by Leonid Flaks 01 Feb '11

01 Feb '11

On 02/01/2011 04:20 AM, phenixbb-request(a)phenix-online.org wrote: > Message: 11 > Date: Mon, 31 Jan 2011 16:37:14 -0800 > From: Nathaniel Echols<nechols(a)lbl.gov> > To: PHENIX user mailing list<phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] Phenix version 1.7-650 and coot > Message-ID: > <AANLkTim6ux3V6FcfhXr_0vhNf2P9GWXfBh3aexbZcZ41(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Fri, Jan 28, 2011 at 8:00 AM, Leonid Flaks<flaks(a)bnl.gov> wrote: >> > Hi! >> > I just installed phenix version 1.7-650 on fedora 14 64-bit and noticed that >> > if I start coot from within phenix interface, most of the icons on the right >> > hand side of the coot window are not displayed. >> > There is a lot of messages like this: >> > >> > Error loading icon: Couldn't recognize the image file format for file >> > '/usr/share/coot/pixmaps/residue-info.png' > Okay, apparently we missed an important environment variable in the > script that launches Coot from Phenix - several library paths need to > be cleansed to prevent conflicting with the libraries we distribute. > The one we didn't know about (because it never caused problems before) > appears to be XDG_DATA_DIRS. The crude fix for this is to edit > $PHENIX/phenix/phenix/command_line/start_coot.sh and add this line at > the end of a list of "unset" commands: > > unset XDG_DATA_DIRS > > It'll be fixed in the next build too. If this doesn't totally solve > the problem, let me know - I'm going to unset several other paths too, > but those didn't appear to have any effect on our Fedora 14 machine. > > -Nat Nat, Just to confirm - your fix worked! Thank you very much, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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(no subject)
by Shuchi 01 Feb '11

01 Feb '11

hello, i have solved one structure and after solving the average B factor of the model is 107 and average B factor from wilson plot of DATA is 85.5 . is this fine or i did some wrong while fitting and refinement. resolution is 3.0 Angstroms . -- vandana kukshal CSIR-senior research fellow X ray lab ,MSB division central drug research institute lucknow

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Phenix version 1.7-650 and coot
by Leonid Flaks 01 Feb '11

01 Feb '11

Hi! I just installed phenix version 1.7-650 on fedora 14 64-bit and noticed that if I start coot from within phenix interface, most of the icons on the right hand side of the coot window are not displayed. There is a lot of messages like this: Error loading icon: Couldn't recognize the image file format for file '/usr/share/coot/pixmaps/residue-info.png' for png and svg files in the console window. I can see all of the icons if I start coot directly. I am using coot version 1.6.2-pre1 rev 3213 which is installed on 64-bit fedora 14 as a rpm file. I did not see this issue on a phenix version 1.6.4-476 with the same version of coot. Thanks, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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phenix.mr_rosetta paths
by Ben Eisenbraun 01 Feb '11

01 Feb '11

Hi, I'm testing Rosetta 3.2+PHENIX 1.7-650, and in the phenix.mr_rosetta output, I see: Checking rosetta paths: rosetta binary: /programs/l/rosetta/3.2/rosetta_source/bin/mr_protocols.default database_dir: /programs/l/rosetta/3.2/rosetta_database script_dir: /programs/l/rosetta/3.2/rosetta_source/src/apps/public/electron_density pilot_script_dir: /programs/l/rosetta/3.2/rosetta_source/src/apps/pilot/frank/ In the script directory, the C++ files were not built along with the regular Rosetta build. Do those need to be compiled for the target platform? Also, the pilot_script_dir is empty. Is there supposed to be something in there? Thanks. -ben -- | Ben Eisenbraun | SBGrid Consortium | http://sbgrid.org | | Harvard Medical School | http://hms.harvard.edu |

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translation/rotation matrix
by Yogesh Gupta 31 Jan '11

31 Jan '11

Dear PhenixBB members, I calculated two maps one using 3 wavelengths Se to 4.2A, and 3 wavelength Ta to ~3.9A for ~100kDa protein in space group P62 with 1 molecule in A.U. These crystals are non-isomorphous. Ta MAD map is better than Se MAD map. There is no model available at this point. Is there a way to transform Se sites accurately to the Ta map? Thanks for your help. Yogesh -- -------------------------------------------------- Yogesh K. Gupta, Ph.D. Dept of Structural & Chemical Biology Mount Sinai School of Medicine Icahn Medical Institute 1 Gustave L. Levy Place, Box 1677 New York, NY, USA 10029 Tel:+1 212-659-8639 --------------------------------------------------

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Re: [phenixbb] Phenix version 1.7-650 and coot
by Leonid Flaks 31 Jan '11

31 Jan '11

On 01/29/2011 03:00 PM, phenixbb-request(a)phenix-online.org wrote: > Message: 1 > Date: Fri, 28 Jan 2011 12:09:01 -0800 > From: Nathaniel Echols<nechols(a)lbl.gov> > To: PHENIX user mailing list<phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] Phenix version 1.7-650 and coot > Message-ID: > <AANLkTini0jaSAh9KKv1xZGbtE4ABtdU2_G5KMxWP0c4p(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Fri, Jan 28, 2011 at 8:00 AM, Leonid Flaks<flaks(a)bnl.gov> wrote: >> I just installed phenix version 1.7-650 on fedora 14 64-bit and noticed that >> if I start coot from within phenix interface, most of the icons on the right >> hand side of the coot window are not displayed. >> There is a lot of messages like this: >> >> Error loading icon: Couldn't recognize the image file format for file >> '/usr/share/coot/pixmaps/residue-info.png' >> >> for png and svg files in the console window. I can see all of the icons if I >> start coot directly. I am using coot version 1.6.2-pre1 rev 3213 which is >> installed on 64-bit fedora 14 as a rpm file. I did not see this issue on a >> phenix version 1.6.4-476 with the same version of coot. > Could you please send me the complete console output from Coot under > these conditions: > > a) when launching from Phenix 1.7 > b) when launching from Phenix 1.6.4 > c)when launching from the command line? > > Very little has changed in the Coot-related parts of Phenix since > 1.6.4, so I'm not sure how it's possible for one to work but not the > other. In the past, errors like this were due to conflicts with the > shared libraries distributed with Phenix, but we largely reset the > environment when starting Coot to avoid the problem, and I'm pretty > sure we started that a year and a half ago. > > thanks, > Nat > Nat, first of all - my apologies for the incorrect report. It turned out this problem exists in phenix 1.6.4 under fedora 14 also - just nobody noticed it on the current setup! Fedora 14 is about 2 month old and we are coming out of the winter shutdown. We had a mixture of fedora 12 and 13 before and did not see that problem. Of course, python version has been changed to python-2.7 for Fedora 14. Console output for all 3 conditions are saved. I'll mail them to you directly - I don't want to flood the list. Thanks, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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cis peptides
by Timothy Springer 30 Jan '11

30 Jan '11

Is there an easy way to specify unwanted cis-peptides and remove them in refinement or with torsion dynamics or SA? Tim

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Re: [phenixbb] Global refinement parameters - use statistical model for missing atoms
by Joseph Noel 30 Jan '11

30 Jan '11

Hi Pavel! Thanks for the reply. It does seem to be working though in the current version as long as I choose advanced level in the gui. Does it make sense though that it is lowering my Free-R? Also, the upshot is that the Fo-Fc maps are much flatter. I can see waters to build but only in the 2Fo-Fc sigmaa weighted maps so it does certainly seem to be doing something. Anyway, I look forward to the docs on it when you officially release it. Seems useful! Best- Joe ___________________________________________________________ Joseph P. Noel, Ph.D. Investigator, Howard Hughes Medical Institute Professor, The Jack H. Skirball Center for Chemical Biology and Proteomics The Salk Institute for Biological Studies 10010 North Torrey Pines Road La Jolla, CA 92037 USA Phone: (858) 453-4100 extension 1442 Cell: (858) 349-4700 Fax: (858) 597-0855 E-mail: noel(a)salk.edu Web Site (Salk): http://www.salk.edu/faculty/faculty_details.php?id=37 Web Site (HHMI): http://hhmi.org/research/investigators/noel.html ___________________________________________________________

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selection string for omit maps
by Alexandra Deaconescu 29 Jan '11

29 Jan '11

Hi: I am new to Phenix and I am currently using the GUI. I would like to compute a sa-omit map by leaving out residues 204-209 of my chain C. In the GUI, what is the proper syntax for this selection string? I tried a few obvious formats but the jobs failed. Thank you very much in advance, Alexandra ----- Original Message ----- From: phenixbb-request(a)phenix-online.org To: phenixbb(a)phenix-online.org Sent: Tue, 25 Jan 2011 15:00:01 -0500 (EST) Subject: phenixbb Digest, Vol 62, Issue 25 Send phenixbb mailing list submissions to phenixbb(a)phenix-online.org To subscribe or unsubscribe via the World Wide Web, visit http://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. Problem with loop fitting (Kendall Nettles) 2. Re: Problem with loop fitting (Tom Terwilliger) 3. Re: Problem with loop fitting (Kendall Nettles) 4. Ligandfit bug report (Kendall Nettles) 5. Re: Ligandfit bug report (Nigel Moriarty) 6. ADP: fix_wxu and wxu_scale (fulvio saccoccia) 7. Re: Problem with loop fitting (Tom Terwilliger) 8. Re: ADP: fix_wxu and wxu_scale (Pavel Afonine) 9. Re: adp values (Pavel Afonine) ---------------------------------------------------------------------- Message: 1 Date: Mon, 24 Jan 2011 15:47:02 -0500 From: Kendall Nettles <knettles(a)scripps.edu> To: PHENIX user mailing list <phenixbb(a)phenix-online.org> Subject: [phenixbb] Problem with loop fitting Message-ID: <C9634F76.F559%knettles(a)scripps.edu> Content-Type: text/plain; charset="iso-8859-1" Dear PHENIX developers, I am trying fit_loops for the first time and getting error message: "No suitable gap found matching residues" I'm not sure what the problem is. Best regards, Kendall Nettles knettles$ phenix.fit_loops pdb_in=Liganded_overall_best-coot-1.pdb mtz_in=cycle_best_refine_map_coeffs_1.mtz seq_file=seq.dat start=331 end=336 chain_id=A # fit_loops # # Fit loops in a PDB file with gaps # Type phenix.doc for help Input sequence file is seq.dat Reading sequence from seq.dat Fit_loops: Fit a missing loop in a model. Map from: TEMP_cycle_best_refine_map_coeffs_1.mtz using labin FP=2FOFCWT PHIB=PH2FOFCWT Model from: Liganded_overall_best-coot-1.pdb LABIN LINE: FP=2FOFCWT PHIB=PH2FOFCWT No suitable gap found matching residues 331 - 336 chain: A No final model obtained

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Global refinement parameters - use statistical model for missing atoms
by Joseph Noel 29 Jan '11

29 Jan '11

Hi All, Does it make sense that when the box for "use statistical model for missing atoms" is picked under the GUI's "Global refinement parameters options" that one might obtain "better" Free-R values? I seem to be seeing that for a 2.3 A refinement of a crystal with a monomer of 550 residues in the asymmetric unit and 68% solvent content. When I uncheck the box I get about a 3% increase in Free-R. Is there more information about what this option is actually doing and when it might be useful to employ? Joe ___________________________________________________________ Joseph P. Noel, Ph.D. Investigator, Howard Hughes Medical Institute Professor, The Jack H. Skirball Center for Chemical Biology and Proteomics The Salk Institute for Biological Studies 10010 North Torrey Pines Road La Jolla, CA 92037 USA Phone: (858) 453-4100 extension 1442 Cell: (858) 349-4700 Fax: (858) 597-0855 E-mail: noel(a)salk.edu Web Site (Salk): http://www.salk.edu/faculty/faculty_details.php?id=37 Web Site (HHMI): http://hhmi.org/research/investigators/noel.html ___________________________________________________________

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REMINDER - EMBO 2011 Practical Course - ESRF-EMBL, Grenoble, France, 6 - 10 June 2011
by Daniele de Sanctis 28 Jan '11

28 Jan '11

Hi all, Just a reminder, as deadline is approacing DEADLINE TO APPLY FEBRUARY 28th COURSE ANNOUCEMENT EMBO 2011 Practical Course - Exploiting Anomalous Scattering in Macromolecular Structure Determination ESRF-EMBL, Grenoble, France, 6 - 10 June 2011 The EMBO 2011 Practical Course on Exploiting Anomalous Scattering in Macromolecular Structure Determination will be hosted by the ESRF in Grenoble, France from 6 to 10, June 2011. The course aims to impart the theoretical and practical basis for the 3-dimensional structure determination of bio-macromolecules using Anomalous Dispersion techniques (SAD & MAD) to young scientists who intend to apply these methods in macromolecular crystallography. Through a series of lectures, software demonstrations, practicals on the ESRF beamlines and tutorials, participants will get insights into all aspects of the structure determination process including beamline instrumentation, data collection and processing, heavy atom substructure determination, phasing and model building. There will also be sessions focusing on automated structure solution procedures and newer methods. Additional sessions will include presentations of distinguished structures solved with these techniques. The number of participants is limited to 20 and the deadline for application is February 28th, 2011. Additional information, course programme and instructions to apply to the course can be found in the course webpages: http://cwp.embo.org/pc11-03/ -- ἀρετή --------------------------------------- Daniele de Sanctis, PhD Structural Biology Group ESRF, Grenoble, France Tel 33 (0)4 76 88 2869

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Carien Dekker is out of the office.
by carien.dekker＠novartis.com 27 Jan '11

27 Jan '11

I will be out of the office starting 01/27/2011 and will not return until 01/31/2011. I will respond to your message when I return.

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Phenix version 1.7 released
by Paul Adams 27 Jan '11

27 Jan '11

The Phenix developers are pleased to announce that version 1.7 of Phenix is now available. Binary installers for Linux, and Mac OSX platforms are available at the download site: http://phenix-online.org/download/ Some of the new features in this version are: Graphical Interface ------------------- - Simplified AutoMR interface for single-component searches. - Multi-criterion validation kinemage display in KiNG. - Validation of RNA, isotropic ADPs, occupancies. - Improved project management interface, which will automatically import old projects to the new format when upgrading from a previous version of Phenix. - Integrated help browser on Mac with contextual help buttons embedded in program windows. - phenix.find_tls_groups available as part of the phenix.refine GUI. - Improved and expanded documentation for wizard and Phaser GUIs. Structure refinement -------------------- - A new fast real space refinement protocol, which can substantially improve poor starting models. - A fast method for automated identification of TLS groups (phenix.find_tls_groups). - Reference model, Ramachandran, and secondary structure restraints to improve refinement at low resolution. - Automated secondary structure restraint generation for non-Watson-Crick base pairs (using the Saenger classification). - Automatic support for D-peptides when using standard PDB residue names. Molecular Replacement --------------------- - A new command, phenix.mr_rosetta, which integrates molecular replacement, automated model building and Rosetta model rebuilding for difficult structures. - A new fast search method in Phaser for efficiently locating multiple copies of the same molecule - A new program (mr_model_preparation) for preparing models for molecular replacement, which automatically downloads related molecules based on a sequence alignment and runs sculptor. - Improvements to ensemble generation (phenix.ensembler), with an option to use secondary structure matching (using code from Eugene Krissinel). Ligand fitting -------------- - New tool for automated ligand fitting using previous structures of related protein/ligand complexes (phenix.guided_ligand_replacement). - Bug fixes and other improvements to phenix.elbow. Analysis -------- - Multi-criterion kinemages can now handle custom restraints (from a .cif file). - RNA model validation is now available on the command line (phenix.rna_validate). - Updates to phenix.model_vs_data, which now generates Sigma-A plots and more detailed ADP statistics. For a full list of changes see: http://www.phenix-online.org/documentation/CHANGES Please note that this publication should be used to cite use of Phenix: PHENIX: a comprehensive Python-based system for macromolecular structure solution. P. D. Adams, P. V. Afonine, G. Bunkóczi, V. B. Chen, I. W. Davis, N. Echols, J. J. Headd, L.-W. Hung, G. J. Kapral, R. W. Grosse-Kunstleve, A. J. McCoy, N. W. Moriarty, R. Oeffner, R. J. Read, D. C. Richardson, J. S. Richardson, T. C. Terwilliger and P. H. Zwart. Acta Cryst. D66, 213-221 (2010). 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 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. Executive Assistant: Kathleen Moody [ KLMoody(a)lbl.gov ][ 1-510-495-2506 ] --

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adp values
by Agnieszka 25 Jan '11

25 Jan '11

Hello, I have 1.96 resolution structure (RNA) which I refine with individual adp factors. I found that in some cases the differences of apd between the covalently bonded atoms is quite large, for example: phosphate 24 and one of the oxygen 33; O4' - 26 and C1'-18. In extreme case for the so4 anion is: sulphate atom 63 and one of the oxygen 31. Why is it happened? I was trying refmac and the b-factors are totally different (they are much bigger). Is it because of scaling and resolution? thank you in advance, Agnieszka Kiliszek

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ADP: fix_wxu and wxu_scale
by fulvio saccoccia 25 Jan '11

25 Jan '11

Dear Phenix users and developers, I'm trying to refine a 3 A resolution structure. In order to better understand how can I use wxu_scale and fix_wxu options in phenix.refine, may you explain me their use, since I have a lot of problems with ADPs? In fact, I have big variations between atoms of the same residue. So, is it better to use wxu_scale or to impose fix_wxu to refine the ADPs? Thanks to all Fulvio Saccoccia

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Problem with loop fitting
by Kendall Nettles 25 Jan '11

25 Jan '11

Dear PHENIX developers, I am trying fit_loops for the first time and getting error message: "No suitable gap found matching residues" I'm not sure what the problem is. Best regards, Kendall Nettles knettles$ phenix.fit_loops pdb_in=Liganded_overall_best-coot-1.pdb mtz_in=cycle_best_refine_map_coeffs_1.mtz seq_file=seq.dat start=331 end=336 chain_id=A # fit_loops # # Fit loops in a PDB file with gaps # Type phenix.doc for help Input sequence file is seq.dat Reading sequence from seq.dat Fit_loops: Fit a missing loop in a model. Map from: TEMP_cycle_best_refine_map_coeffs_1.mtz using labin FP=2FOFCWT PHIB=PH2FOFCWT Model from: Liganded_overall_best-coot-1.pdb LABIN LINE: FP=2FOFCWT PHIB=PH2FOFCWT No suitable gap found matching residues 331 - 336 chain: A No final model obtained

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Ligandfit bug report
by Kendall Nettles 25 Jan '11

25 Jan '11

We are generating pdb files with chemdraw3D, which turn out to not be "real" pdb files. PHENIX.ELBOW fixes them, but leaves some of the atom ID numbers blank, such as Oxygen #2, and Carbon #18: HETATM 17 C16 LIG 1 -83.510 -0.856 0.582 1.00 20.00 C HETATM 18 O01 LIG 1 -86.640 -2.401 -0.357 1.00 20.00 O HETATM 19 O LIG 1 -75.199 2.925 2.145 1.00 20.00 O HETATM 20 C17 LIG 1 -83.058 -0.188 1.872 1.00 20.00 C HETATM 21 C LIG 1 -76.676 0.780 -1.835 1.00 20.00 C After editing it to add in the missing numbers, I re-ran elbow, and found that the resulting optimized ligand had imploded, producing altered atom connectivity. If I ran it with --final_geometry it came out OK. If you would like files to reproduce the error, I am happy to send them. Best, Kendall Nettles

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autobuild and buccaneer reference
by Bryan Lepore 21 Jan '11

21 Jan '11

1.7-629 it appears that autobuild does not have buccaneer implemented such that _buccaneer's_ reference structure method is used - N.B. i do not mean the "reference structure" as used by resolve/autobuild. any comment appreciated, thanks -Bryan

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Stereochemistry statistics
by miket＠chem.ucla.edu 20 Jan '11

20 Jan '11

Hi All, I have a very naive question, but nobody I have asked has been able to give me a confident answer. When phenix calculates the stereochemistry statistics for a model, two of the statistics given are RMS(chirality) and RMS(planarity). What specific measurements are being calculated to produce these statistics, and what are the units for the numbers given? For example, is RMS(planarity) telling me the average distance out of plane for an atom that should be in plane? If this is the case I imagine the units are angstroms? Thanks for the explanation, Mike Thompson -- Michael C. Thompson Graduate Student Biochemistry & Molecular Biology Division Department of Chemistry & Biochemistry University of California, Los Angeles miket(a)chem.ucla.edu

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Ten days left to apply, and many seats available, for RapiData 2011, our course on Data Collection and Structure Solving at the NSLS.
by Robert Sweet 20 Jan '11

20 Jan '11

This may be the last reminder that we are offering RapiData 2011, the thirteenth offering of our popular course: Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in Macromolecular X-Ray Diffraction Measurement The course will be held 3-8 April 2011. Students could be at any level from advanced undergraduate to full professor. The course should accommodate 48 students total. All students are encouraged to bring their own specimens for data collection, and to bring old data for the data-reduction and structure-solving tutorials. Please read the Course Announcement at http://www.bnl.gov/RapiData/. You'll see that many experts in the field will be available for lectures and tutorials. You'll find the application materials on the Course Application tab at this site. For the ninth time we will hold a short lecture course on the fundamentals of crystallography for roughly five hours on Sunday 3 April. The body of the RapiData course really requires that students have a healthy knowledge of crystallography. For potential students who have some experience but are shaky about fundamentals, this course will help. There will be a small additional fee for the fundamentals course, to pay for Saturday night accomodations and food on Sunday morning and noon. Latin American Scientists: Several scholarships are available, from the International Union of Crystallography, to pay partial travel and subsistence costs for Latin-American students and junior faculty (under 40 yrs). Please apply for the course, and then contact R. Sweet (sweet(a)bnl.gov) if you are interested in applying for a scholarship. In accordance with the standards of the International Union of Crystallography, we observe the basic policy of non-discrimination, affirming the right and freedom of scientists to associate in international scientific activity without regard to such factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age, or gender, in accordance with the Statutes of the International Council for Science. At this course no barriers will exist beyond the application procedure that would prevent the participation of bona fide scientists. Please apply or send your students to our course, Bob Sweet, Sal Sclafani, and Alex Soares Course Announcement at http://www.bnl.gov/RapiData/ ========================================================================= Robert M. Sweet E-Dress: sweet(a)bnl.gov Group Leader, PXRR: Macromolecular ^ (that's L Crystallography Research Resource at NSLS not 1) http://px.nsls.bnl.gov/ Biology Dept Brookhaven Nat'l Lab. Phones: Upton, NY 11973 631 344 3401 (Office) U.S.A. 631 344 2741 (Facsimile) =========================================================================

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Submitting autobuild to cluster
by Kendall Nettles 20 Jan '11

20 Jan '11

Dear PHENIX developers, I'm preparing a bunch autobuild runs. If I submit 20 autobuild jobs to our 100 node cluster, what would you recommend for nproc and nbatch? How about for 10 jobs at once? Thanks! Kendall Nettles

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Defining an Intermolecular link
by Ryan Timothy Vanderlinden 19 Jan '11

19 Jan '11

Hi, I am working on a complex of three molecules in which, I believe, there is a covalent bond between the sulfur atom of a cysteine on molecule "A" and the c-terminal carbon of molecule "C". There are other structures deposited that have a similar linkage. I have looked at these structures and included a replica description of the supposed link in my input pdb file for refinement. I have redefined this c-terminal residue as a ligand and used phenix elbow do create a .cif file for it. Even when I use the modified pdb file that describes the linkage and the cif file that describes the ligand, the intermolecular link falls apart and the ligand (c-terminal amino acid) separates from the rest of the chain. The resulting mtz file still shows density (2Fo-Fc) supporting the link but the ligand is not in the density. The fact that the ligand moves away from where I would expect it is evidence that modeling the intermolecular linkage is really incorrect or I have not included all the proper files to define this linkage and hold it together during refinement. What are all the necessary files required hold an intermolecular linkage of this nature together during refinement? Are there certain commands that I might be leaving out from my refine script that are necessary to recognize such linkages? Thanks in advance, Ryan VanderLinden University of Utah

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