- phenixbb - phenix-online.org

R free set in twinned dataset
by Jianghai Zhu 08 Oct '07

08 Oct '07

Hi, Can I use phenix.refine to generate R-free flag in the case of twinning? Will phenix.refine consider the twinning operator in the process? I couldn't find this information in the manual. Thanks. Jianghai +++++++++++++++++++++++++++++++ Jianghai Zhu, Ph.D CBR Institute for Biomedical Research Department of Pathology Harvard Medical School 200 Longwood Ave., Boston, MA 02115 Ph: 617-278-3211 Fx: 618-278-3232 +++++++++++++++++++++++++++++++

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NAG-ASN link
by Jianghai Zhu 07 Oct '07

07 Oct '07

Hi, I got the following error when I added a NAG-ASN link in the def file. /nfs/home/jzhu/xiao/x61b/phenix6/temp/x61b.pdb Monomer Library directory: "/nfs/home/jzhu/phenix-1.3b-rc3/ext_ref_files/mon_lib" Total number of atoms: 46651 apply_cif_link: data_link: NAG-ASN mod_id_1: DEL-O1 mod_id_2: DEL-HD22 residue_selection_1: chain S and resname NAG and resid 1001 residue_selection_2: chain A and resname ASN and resid 15 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 46651 Number of chains: 8 Number of residues, atoms: 909, 13713 Unexpected atoms: {'ASN%DEL-HD22,HD22': 1} Classifications: {'peptide': 909} Modifications used: {'DEL-HD22': 1, 'NH3': 1} Link IDs: {'PTRANS': 59, 'TRANS': 847, 'PCIS': 2} Chain breaks: 3 Number of residues, atoms: 601, 8947 Classifications: {'peptide': 601} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 28, 'TRANS': 569, 'PCIS': 3} Chain breaks: 2 Number of residues, atoms: 898, 13559 Classifications: {'peptide': 898} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 59, 'TRANS': 836, 'PCIS': 2} Chain breaks: 3 Number of residues, atoms: 602, 8954 Classifications: {'peptide': 602} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 28, 'TRANS': 570, 'PCIS': 3} Chain breaks: 2 Number of residues, atoms: 642, 642 Classifications: {'water': 642} Link IDs: {None: 641} Number of residues, atoms: 31, 780 Unusual residues: {'MAN': 7, 'NAG%DEL-O1': 1, 'NAG': 23} Classifications: {'undetermined': 31} Modifications used: {'DEL-O1': 1} Link IDs: {None: 30, 'NAG-ASN': 1} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen chiralities: 30 Number of residues, atoms: 16, 16 Unusual residues: {' MG': 2, ' CA': 14} Classifications: {'undetermined': 16} Link IDs: {None: 15} Number of residues, atoms: 4, 40 Unusual residues: {'IMD': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Number of atoms with unknown nonbonded energy type symbols: 1 "HD22 ASN A 15 " Time building chain proxies: 32.54, per 1000 atoms: 0.70 Sorry: Fatal problems interpreting PDB file: Number of atoms with unknown nonbonded energy type symbols: 1 Please edit the PDB file to resolve the problems and/or supply a CIF file with matching restraint definitions, along with apply_cif_modification and apply_cif_link parameter definitions if necessary (see phenix.refine documentation). Also note that phenix.elbow is available to create restraint definitions for unknown ligands. Couldn't figure out what went wrong. Can somebody help me? Thanks. Jianghai +++++++++++++++++++++++++++++++ Jianghai Zhu, Ph.D CBR Institute for Biomedical Research Department of Pathology Harvard Medical School 200 Longwood Ave., Boston, MA 02115 Ph: 617-278-3211 Fx: 618-278-3232 +++++++++++++++++++++++++++++++

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twin fraction
by Jianghai Zhu 06 Oct '07

06 Oct '07

Hi, I am using the phenix 1.3 beta rc3 to refine a twinned structure. In the old version, phenix.refine would report a twin fraction for each cycle of refinement. I could not find the twin fraction anymore in either the log file or the output pdb file. Where is it now? Thanks. Jianghai +++++++++++++++++++++++++++++++ Jianghai Zhu, Ph.D CBR Institute for Biomedical Research Department of Pathology Harvard Medical School 200 Longwood Ave., Boston, MA 02115 Ph: 617-278-3211 Fx: 618-278-3232 +++++++++++++++++++++++++++++++

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Hinge movement for refine?
by Partha Chakrabarti 04 Oct '07

04 Oct '07

Hiya, I have used rigid body refinement in phenix.refine as suggested: refinement.refine.sites { rigid_body = chain A rigid_body = chain B } If I have a multidomain protein like kinases, or G proteins which have flexible switches, how can I define the region within a given chain? Best, Partha -- MRC National Institute for Medical Research Division of Molecular Structure The Ridgeway, NW7 1AA, UK Email: pchakra(a)nimr.mrc.ac.uk Phone: + 44 208 816 2515

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Re: [phenixbb] Question about strategy in phenix.refine
by Pavel Afonine 04 Oct '07

04 Oct '07

Hi, this figure from phenix.refine manual illustrates the refinement protocol the best (although it's a bit sketchy): http://phenix-online.org/documentation/refinement.htm#anch8 Pavel. > 2007/10/4, Partha Chakrabarti <ppchak(a)gmail.com>: > >> I am just trying to figure out certain details. For example, if one chooses >> multiple options in the strategies, how does the program decide if step 1 >> is nearly done and it can go to step 2? Of course I guess the whole process >> is iterative (macro cycle?) but having a bit control so to say.. >>

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Question about strategy in phenix.refine
by Partha Chakrabarti 04 Oct '07

04 Oct '07

Hiya, I am wondering what is the meaning of the * in the following: strategy = *individual_sites rigid_body *individual_adp group_adp tls \ individual_occupancies group_occupancies group_anomalous none Does it mean, that this option can be used (for example for high res) but not used as default? Maybe I missed it, how can i get the cif files for ligands? Refmac generates it in several cases, can that be used? Regards, Partha -- MRC National Institute for Medical Research Division of Molecular Structure The Ridgeway, NW7 1AA, UK Email: pchakra(a)nimr.mrc.ac.uk Phone: + 44 208 816 2515

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Team Leader vacancy: PX group, SGC-Oxford
by Frank von Delft 01 Oct '07

01 Oct '07

I have a vacancy for Team Leader for Infrastructure and Methods Development in my group that is still being advertised; this is the Protein Crystallography group of the Structural Genomics Consortium, Oxford. For details, please see: http://www.sgc.ox.ac.uk/jobs/07079.html, and feel free to contact me if curious. The remit of the Structural Genomics Consortium (SGC) is to solve human proteins of medical relevance and place them in the public domain without restrictions; it is funded by a consortium of public and industrial funders, and has independently operating sites in Oxford and Toronto Universities and Karolinska Institutet (Stockholm). The Oxford site solved nearly 200 such structures in its first three years, and has now entered Phase II, with 4 years of funding till June 2011; it now has an increased emphasis on chemical biology and membrane proteins. The Protein Crystallography group collaborates tightly with the 5 other groups to get their purified proteins crystallized and solved -- five per month, to be precise. Equally importantly, with all the robotics and toys you'd care for, and access not only to lots of real-life samples but also to 3 years' worth of structured data accumulated during Phase I, we're ideally positioned for development and testing of crystallographic methods, which will be the major scientific thrust of the group in this phase. Enthusiastic crystallographers, especially those that really enjoy the nuts and bolts of the technique and mucking around with tricks and toys, both crystallization and algorithms, are encouraged to apply. Frank von Delft Principal Investigator: Protein Crystallography Structural Genomics Consortium Oxford University, UK

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Request for C shell script file for phenix.refine
by Partha Chakrabarti 01 Oct '07

01 Oct '07

Hi, I am wondering if one can have master scripts (C shell) for the macro cycle of phenix.refine that can be used from the command line. It is easier to comment out an option than having to type the whole thing.. has anybody tried it? Similar scripts exist for solve/resolve and phaser.. I should not say it, I am myself not adverse to using the GUI, it is just easier when the poor postdoc sits with the boss.. typically I face the question: where is the script file & where is the log file :)) Cheers, Partha -- MRC National Institute for Medical Research Division of Molecular Structure The Ridgeway, NW7 1AA, UK Email: pchakra(a)nimr.mrc.ac.uk Phone: + 44 208 816 2515

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unintellible font
by Michael Sawaya 30 Sep '07

30 Sep '07

Dear Phenixbb, My recent installation of Phenix completed successfully, but the font in the Phenix graphics window is replaced by little rectangles. So, I cannot read any of the menus. Does anyone know how to fix this problem? I just installed phenix-1.3b-d7-intel-linux-2.6 on our Linux machine 2.6.19-1.2911.fc6 i686 During installation, the following warning is reported : ... > (pango-querymodules:17819): Pango-WARNING **: Engine reported invalid > script value 56 > (pango-querymodules:17819): Pango-WARNING **: Engine reported invalid > script value 63 > (pango-querymodules:17819): Pango-WARNING **: Engine reported invalid > script value 64 > updating fonts/local.conf file > running mkfontdir > rebuilding font cache > fc-cache: symbol lookup error: fc-cache: undefined symbol: > FcConfigNormalizeFontDir > > generating index.theme file ... And I also get the following message when executing phenix > Shell variable RSH_PATH not set > Error reading Pango modules file > > (python:26803): Pango-WARNING **: pango_shape called with bad font, > expect ugly output > (python:26803): Pango-WARNING **: pango_font_get_glyph_extents called > with null font argument, expect ugly output > (python:26803): Pango-WARNING **: pango_font_get_metrics called with > null font argument, expect ugly output > (python:26803): Pango-WARNING **: _pango_cairo_font_install called > with bad font, expect ugly output > Thank you for any help you can give. Mike Sawaya

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Re: [phenixbb] phaser with certain spacegroups
by Tom Terwilliger 29 Sep '07

29 Sep '07

Hi Joe, Yes, you can run phaser with a selected subset of the possible spacegroups in the GUI. Here is how: 1. Start the AutoMR wizard as usual, and on the 2nd screen... A. say Yes to "Search all (selected) space groups with same point group" B. Under 'Choose variable to set' , select "all_plausible_sg_list" 2. Then hit CONTINUE and you will get a list of space groups. Edit out the ones you do not want with "Parameter group options" button. You're done. When you hit CONTINUE again the wizard will carry on with just the selected space groups. 3. If you want to make sure everything is ok, before you hit CONTINUE in step 2 after selecting the space groups you like, you can also select "Search Criteria" in NAVIGATE and then the 2nd screen will come up again with just the space groups you chose. All the best, Tom T At 12:31 PM 9/28/2007, Joe Batchelor wrote: >Hi, > >Can I run phaser through the phenix GUI using some, but not all, of >the possible spacegroups? > >Thanks, >Joe >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://www.phenix-online.org/mailman/listinfo/phenixbb Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB

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