- phenixbb - phenix-online.org

geometry weight help
by 周文昌 25 Jun '12

25 Jun '12

Dear all, Last week, I played a little bit with geometry weight in phenix refinement. When I check the log file, what I found is that if I use wxc_scale and fix_wxc in my refinement, actually phenix will ignore the wxc_scale, while if I only use wxc_scale, phenix will follow the value specified in the command line, but the wxc value will change from one macro cycle to another cycle. Below shows one of my examples in which the wxc_scale values are ignored when I use wxc_scale and fix_wxc at the same time. Anyone has similar problems? Thanks for all your considerations. ################## Command line arguments: "../new-unique.mtz" "../3tx8.pdb" "fix_rotamers=true" "strategy=individual_adp+individual_sites" "wxc_scale=0.01" "refinement.input.xray_data.labels=FP,SIGFP" "fix_wxc=10" "--overwrite" refinement.target_weights.wxc_scale = 0.01 refinement.target_weights.fix_wxc = 10 wxc_scale = 0.01 fix_wxc = 10 | XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc | | wxc = 10.000000 wxc_scale = 1.000 wc = 1.000 | ... ################## Wenchang

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Diffractive Imaging Postdoctoral Scientist Opportunity
by Nicholas Sauter 25 Jun '12

25 Jun '12

I'd like to alert subscribers to an exciting postdoctoral scientist opportunity, using diffractive imaging to examine organelle-scale biological structures at the Linac Coherent Light Source. The job posting is listed at: http://academicemployment.chance.berkeley.edu/DetailsJobSearch.cfm?recordID… The advertised position is strongly oriented toward the development of computational methods. The successful candidate will join the group of Cheryl Kerfeld at UC Berkeley, and collaborate daily with scientists at LBNL. Informal inquiries may be directed to Nick Sauter, nksauter at lbl.gov Peter Zwart, phzwart at lbl.gov -- Nicholas K. Sauter, Ph. D. Computer Staff Scientist, Physical Biosciences Division Lawrence Berkeley National Laboratory 1 Cyclotron Rd., Bldg. 64R0121 Berkeley, CA 94720-8118 (510) 486-5713

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dihedral restraints problem with alternate conformations
by Benoît Masquida 25 Jun '12

25 Jun '12

I am having an issue refining 2 superimposed MES molecules A and B (morpholino ethane sulfonic acid, buffer seen in the density). phenix.refine works fine up to the end where it crashes because of the following error: Duplicate dihedral restraints: tor id: var_10 residue: MES, conformer "A" atoms: "HETATM 3993 O1 AMES T 1 .*. O " "HETATM 3994 C2 AMES T 1 .*. C " "HETATM 3995 C3 AMES T 1 .*. C " "HETATM 3996 N4 AMES T 1 .*. N+1" I can't see where is the conflict since all atoms have distinct labels and I provided the CIF file generated with phenix.elbow. What should I change to circumvent this problem? Thanks Ben

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mr_rosetta problem
by Andreas Forster 24 Jun '12

24 Jun '12

Dear all, especially Tom T and Laurie Betts: I've recently installed phenix-dev-1084 and Rosetta 3.4 on RHEL 6.2. No problem. When I test the rosetta commands with phenix_regression.wizards.test_command_line_rosetta_quick, the first 12 of 39 tests succeed but test_prerefine fails and the process aborts. This is the error in the log file: /csb/soft/Linux64/share/rosetta3.4/rosetta_source/bin/mr_protocols.default.linuxgccrelease: error while loading shared libraries: libdevel.so: cannot open shared object file: No such file or directory libdevel.so exists, in the right place I venture to say: ls -l /csb/soft/Linux64/share/rosetta3.4/rosetta_source/build/src/release/linux/2.6/64/x86/gcc/4.4/libdevel.so -rwxr-xr-x. 1 csbadmin csb 6437 Jun 23 18:44 /csb/soft/Linux64/share/rosetta3.4/rosetta_source/build/src/release/linux/2.6/64/x86/gcc/4.4/libdevel.so Besides the tests failing, the actual mr_rosetta run fails as well, as one would expect, with the same "missing library" error. This problem has been reported before (http://www.phenix-online.org/pipermail/phenixbb/2011-May/017157.html), but I can't find a solution. Is there one? Thanks. Andreas

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Phenix version 1.8 released
by Paul Adams 22 Jun '12

22 Jun '12

The Phenix developers are pleased to announce that version 1.8 of Phenix is now available. Binary installers for Linux, Mac OSX, and Windows platforms are available at the download site: http://phenix-online.org/download/ Some of the new features in this version are: Graphical interface: ==================== - New GUIs: phenix.multi_crystal_average, phenix.morph_model, phenix.table_one, phenix.find_peaks_holes - Improved layout for AutoBuild and reflection file editor GUIs - Editor for custom bond/angle/plane restraints in phenix.refine - Project groups: manage defaults for similar projects General: ======== - New very fast bulk-solvent and overall anisotropic scaling procedure - Experimental Windows installer (32-bit only) - Improved support for anomalous difference arrays (F SIGF DANO SIGDANO ISYM) - New commands: phenix.den_refine, phenix.find_peaks_holes - Overall Molprobity score now calculated in phenix.model_vs_data and the validation/refinement GUIs Refinement: =========== - Change in default NCS restraints behavior: - use torsion-angle parameterization - restraints on NCS-related B-factors turned off - Automatic matching of chains to reference model; allows multiple chains to be restrained to a single reference chain - Support for multiple reference model files - New method for filling of missing Fobs using simple density modification Molecular Replacement: ====================== - phaser (version 2.5): - TNCS support enabled by default for both MR and SAD Experimental Phasing and Model Building: ======================================== - AutoSol: - TNCS support for SAD phasing Miscellaneous: ============== - phenix.pdbtools: - ability to set atomic charge field (used for X-ray scattering factors and VDW radii in nonbonded restraints) - phenix.find_peaks_holes (new command): - standalone map peak search program: highlight difference map features - includes analysis of anomalous maps, flag suspicious "water" molecules - phenix.maps: - simplified execution on command line: "phenix.maps model.pdb data.mtz" - generates default map coefficients (2mFo-DFc, mFo-DFc, anomalous if available) and 2mFo-DFc CCP4-format map. - phenix.fetch_pdb: - added --maps option: generates 2mFo-DFc and mFo-DFc map coefficients - phenix.get_cc_mtz_pdb: - added atom_selection keyword: compute CC for a subset of atoms - phenix.real_space_correlation: - simplified execution on command line: "phenix.real_space_correlation model.pdb data.mtz" - calculates CC of model to 2mFo-DFc map - added atom_selection keyword: compute CC for a single selection (instead of per-atom or per-residue 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 Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area 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: Louise Benvenue [ LBenvenue(a)lbl.gov ][ 1-510-495-2506 ] --

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Run time error while refining
by Subhani Bandara 22 Jun '12

22 Jun '12

Hi everyone, I got the following error message while running refinement in mac, using PHENIX-1.8-1069. This occured when refined after editing Ramachandran outliers in coot, without applying Ramachandran restraints. Not sure wether it has something to do with this. RuntimeError : Estimated memory allocation for cubicles exceeds max_number_of_bytes: This may be due to unreasonable parameters: cubicle_edge=5 space_span=(3528.41,3528.41,3442.53) n_cubicles=(706,706,689) max_number_of_bytes=2147483648 Any suggestions! Thanks Subhani

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error TLS groups
by Christian Roth 22 Jun '12

22 Jun '12

Dear Phenix developers, If I want use the automatic TLS definition the following error appears. At least the first error line with invalid iteral does also appear int the last verification step of the validation against the supplied sequence file. I have a PMS modified Serine could that cause the problem, because with other pdb's it works. Best Regards Christian RuntimeError : Error in subprocess! Original error: invalid literal for int() with base 10: '' Original traceback: File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/libtbx/thread_utils.py", line 233, in run return_value = self._target(self._args, self._kwargs, self._c) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/command_line/find_tls_groups.py", line 901, in __call__ xray_structure=self.xray_structure) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/command_line/find_tls_groups.py", line 729, in find_tls ssm.find_automatically(log=out) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/secondary_structure/__init__.py", line 334, in find_automatically self.sec_str_from_pdb_file = self.find_sec_str(log=log) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/secondary_structure/__init__.py", line 381, in find_sec_str allow_none=True) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/iotbx/pdb/secondary_structure.py", line 425, in process_records secondary_structure = annotation(records=records) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/iotbx/pdb/secondary_structure.py", line 62, in __init__ self.helices = parse_helix_records(records) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/iotbx/pdb/secondary_structure.py", line 217, in parse_helix_records helix_class=string.atoi(line[38:40]), File "/userdata-2/christian/phenix-1.8-1069/build/intel- linux-2.6/base/lib/python2.7/string.py", line 403, in atoi return _int(s, base) Traceback (most recent call last): File "/userdata-2/christian/phenix-1.8-1069/phenix/wxGUI2/Programs/Refine/TLS.py", line 140, in OnFindTLS self.find_tls_groups() File "/userdata-2/christian/phenix-1.8-1069/phenix/wxGUI2/Programs/Refine/TLS.py", line 103, in find_tls_groups callback=None) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/wxtbx/process_control.py", line 348, in run_function_as_process_in_dialog dlg.handle_error() File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/wxtbx/process_control.py", line 302, in handle_error %s""" % (str(exception), traceback)) RuntimeError: Error in subprocess! Original error: invalid literal for int() with base 10: '' Original traceback: File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/libtbx/thread_utils.py", line 233, in run return_value = self._target(self._args, self._kwargs, self._c) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/command_line/find_tls_groups.py", line 901, in __call__ xray_structure=self.xray_structure) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/command_line/find_tls_groups.py", line 729, in find_tls ssm.find_automatically(log=out) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/secondary_structure/__init__.py", line 334, in find_automatically self.sec_str_from_pdb_file = self.find_sec_str(log=log) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/mmtbx/secondary_structure/__init__.py", line 381, in find_sec_str allow_none=True) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/iotbx/pdb/secondary_structure.py", line 425, in process_records secondary_structure = annotation(records=records) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/iotbx/pdb/secondary_structure.py", line 62, in __init__ self.helices = parse_helix_records(records) File "/userdata-2/christian/phenix-1.8-1069/cctbx_project/iotbx/pdb/secondary_structure.py", line 217, in parse_helix_records helix_class=string.atoi(line[38:40]), File "/userdata-2/christian/phenix-1.8-1069/build/intel- linux-2.6/base/lib/python2.7/string.py", line 403, in atoi return _int(s, base) -- Christian Roth Institut für Bioanalytische Chemie Biotechnologisch-Biomedizinisches Zentrum Fakultät für Chemie und Mineralogie Universität Leipzig Deutscher Platz 5 04103 Leipzig Telefon: +49 (0)341 97 31316 Fax: +49 (0)341 97 31319

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phenix.mr_model_preparation
by Alexander Batyuk 21 Jun '12

21 Jun '12

Dear all, I'm trying to run phenix.mr_model_preparation in phenix 1.8-1069 with a .hhr file but it fails with Reading homology search file: 4671015.hhr Sorry: Uninterpretable: 'Q ss_pred cccccchHHHHHHHHHHHHHHHHHhhhchheEEE etc. Could somebody point me to the right direction, please? Thank you and best wishes, Alex -- Alex Batyuk The Plueckthun Lab www.bioc.uzh.ch/plueckthun

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phenix.refine and torsion-angle ncs
by Antony Oliver 21 Jun '12

21 Jun '12

Dear phenix.bb How do I specifically exclude particular amino acids from torsion-angle ncs? >From the GUI, it is not obvious. In a couple of my chains, one or two amino acids are in definite crystal contacts, and are therefore in a different rotamer/conformation compared to the other ncs-related copies. Unfortunately, I can't seem to find the right option / keyword to stop the refinement job moving these side-chains to agree with the rotamers found in the other molecules of the asymmetric unit. Many thanks, Tony. --- Dr Antony W Oliver Senior Research Fellow CR-UK DNA Repair Enzymes Group Genome Damage and Stability Centre Science Park Road University of Sussex Falmer, Brighton, BN1 9RQ email: antony.oliver(a)sussex.ac.uk<mailto:[email protected]> tel (office): +44 (0)1273 678349 tel (lab): +44 (0)1273 677512

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Re: [phenixbb] bad geometry problem
by Qian Sarah 21 Jun '12

21 Jun '12

> > > Hi Pavel Thank you so much! The information is VERY detailed and I learnt a lot! Thanks to phenixbb! > > 2012/6/21 Pavel Afonine <pafonine(a)lbl.gov> > >> Hi Sarah, >> >> thanks for sending me the data. I spent 15 minutes trying a few things >> and here is the statistics I get: >> >> r_work = 0.2454 r_free = 0.2700 >> MOLPROBITY STATISTICS. >> ALL-ATOM CLASHSCORE : 13.60 >> RAMACHANDRAN PLOT: >> OUTLIERS : 0.89 % >> ALLOWED : 5.33 % >> FAVORED : 93.78 % >> ROTAMER OUTLIERS : 8.64 % >> CBETA DEVIATIONS : 0 >> >> which isn't that bad compared to the starting point: >> >> r_work = 0.2469 r_free = 0.2613 >> MOLPROBITY STATISTICS. >> ALL-ATOM CLASHSCORE : 48.87 >> RAMACHANDRAN PLOT: >> OUTLIERS : 2.49 % >> ALLOWED : 5.33 % >> FAVORED : 92.18 % >> ROTAMER OUTLIERS : 29.47 % >> CBETA DEVIATIONS : 10 >> >> Here is what I did (it's just one of possible ways of doing this; other >> scenarios may works as good as this one or better!): >> >> - add H atoms: >> >> phenix.reduce model.pdb > model_H.pdb >> >> - then run a quick geometry regularization: >> >> phenix.pdbtools model_H.pdb --geom >> >> - then strip off H: >> >> phenix.reduce -trim model_H_regularized.pdb > start.pdb >> >> - then run refinement using NCS and Ramachandran plot restraints: >> >> phenix.refine start.pdb def_data.mtz main.ncs=true --overwrite >> output.prefix=def2 main.number_of_mac=5 ramachandran_restraints=true >> rama_potential=emsley strategy=individual_sites+**individual_adp >> >> - then take outcome of previous refinement and run the same refinement >> plus weights optimization: >> >> phenix.refine def2_001.pdb def_data.mtz main.ncs=true --overwrite >> output.prefix=def3 main.number_of_mac=5 ramachandran_restraints=true >> rama_potential=emsley strategy=individual_sites+**individual_adp >> optimize_xyz=true nproc=6 >> >> Also, looking at the original maps I see a lot of places where simple >> fixing in Coot is just obvious, for both - rotamers and Ramachandran >> outliers. So you should do it first of all. >> >> Also, use Ramachandran restraints ONLY to preserve good starting model >> and NOT to fix problems. >> >> All in all, geometry problems you were concerned about are all easily >> fixable. One of the reason why these problems arise is that the map is >> really looking like 3A resolution map, may be even worse; plus there are >> places in the model that you need to fix manually (refinement would not be >> able to fix them). >> >> I will send you the files off-list. >> >> >> Pavel >> >> On 6/19/12 1:17 AM, Qian Sarah wrote: >> >>> Hi, this may not be a new problem, but I tried every stretagy that I >>> know from bb, but the geometry is still very bad. So I wish I can get some >>> help from here. >>> Crystal information: >>> SAD data. Resolution 3.0. There is no anisotropy in the data. >>> R/Rfree : 22.7/26.8 (Rfree-flag is always from the Refine_data.mtz file >>> generated after the first refinement.) >>> RMS(bonds):0.02 >>> RMS(angles): 1.453 >>> Ramachandran outliers: 3.0% >>> Ramachandran favored: 91.2% >>> Rotamer outliers: 18.7% !! >>> Clashscore: 31.84 >>> overall score: 3.47 >>> I tried different strategies, like autobuild and then refine; set >>> wxu/wxc=0.3/0.3; turn on "Ramachandran restrains", "fix bad sidechain >>> romaters"etc, however the paramters are still very bad, especially the >>> rotamer outliers. Then I rebuild them manually in coot,after refinement the >>> parameters are even worse. >>> p.s. phenix version: phenix-1.7.3-dev-1046. >>> Thank you very much! >>> best, >>> Sarah >>> >> >> >

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