- phenixbb - phenix-online.org

Sulfate ion on 2-fold axis
by J. Fleming 30 Apr '11

30 Apr '11

Hi all, I have a sulfate ion sitting on a 2-fold axis of symmetry. If I set all the atom occupancies to 0.5 and refine using phenix.refine (Phenix v. 1.5-2) the occupancies are changed to 0.00 for the sulfur, 1.00 for three of the oxygen's, and 0.72 for the fourth oxygen. Can anyone explain this? Thanks in advance, Jon

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Phenix version 1.7.1 released
by Paul Adams 29 Apr '11

29 Apr '11

The Phenix developers are pleased to announce that version 1.7.1 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 ------------------- - New interfaces for: phenix.phase_and_build, phenix.mtz2map, phenix.french_wilson - Updates to the Structure comparison GUI, which now allows use of non-identical sequences, and results viewing in PyMol. - A plugin for running multiple sequence alignment Installers ---------- - Graphical installers for Macintosh (installs in /Applications) - Binary installer for 64-bit Mac Intel (OS 10.6 only) New Commands ------------ - phenix.french_wilson (new command): - Implements French & Wilson correction of negative and weak intensities (see Acta Cryst A34:517 [1978]) - outputs modified amplitudes in MTZ format - used internally by default in Phaser GUI and phenix.refine when intensities are provided - phenix.reciprocal_space_arrays (new command): - this tool takes a PDB model and a data file and outputs an MTZ file containing a number of arrays that are typically used in various crystallographic calculations, such as R-factors, maps, refinement targets, etc. The output arrays include: - Fmodel, Fcalc, Fmask, Fbulk, FOM, resolution, Hendrickson-Lattman coefficients (input original, computed from model and combined), FB_CART (overall anisotropic scale), input Fobs and Rfree-flags and more - phaser.brunett (new command): - automated molecular replacement using incremental exploration, with support for parallelization - quick SSM-superposition-based LLG evaluation for alternative models for the same component - "puzzle"-assembly of solutions for a more complete solution - novel space group determination algorithm that retains possible space groups until they are significantly outperformed by others - handles custom models (used without modification), templates (a PDB template and an alignment, Sculptor is run to create models from it) and homology searches (PDB and alignment obtained from homology search, currently HHPRED and BlastXML; data downloaded from EBI) Structure refinement -------------------- - New output MTZ file that contains original data, amplitudes used in refinement, and map coefficients (this replaces *_map_coeffs.mtz) - French and Wilson procedure automatically applied if intensities are input to refinement - Optional automatic rigid-body grouping by polymer chain (rigid_groups_mode=one_group_per_chain) - Reference model uses a "top-out" restraint potential with a smooth cutoff - Automatic determination of Saenger class for nucleic acid base pairs (if not provided by user) - Ability to run phenix.find_tls_groups internally to obtain atom selections - option: tls.find_automatically=True - Automatic non-bonded distance correction for H-bonded atoms Molecular Replacement --------------------- - phenix.mr_rosetta: - Bug fixes - Added web site with data used in Nature Rosetta+Phenix paper at: http://www.phenix-online.org/phenix_data/terwilliger/rosetta_2011/ - Added keyword include_solvation_energy=False to allow use of mr_rosetta for membrane proteins. - phenix.automr: - bug fix in residue number input, now allows four-digit IDs Ligands ------- - eLBOW: - Geometries can be generated using CSD Mogul substructure searches of experimental geometries. Estimated standard deviations of the bonds and angles are also included in the restraints file. Visualization ------------- - KiNG (phenix.king): - Improved opening multiple electron density maps: tiered windows, with automatic deciphering of file name to preset sigma levels and colors. - Added -phenix command line option to preset map colors to be more like Coot. 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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TLS group definition
by Andres Palencia 28 Apr '11

28 Apr '11

Dear All, I am trying to refine using TLS parameter as in the attached file generated in ccp4. my protein contains a core part from where are inserted several domains. I am defining each of the insertions as a group and this is fine. The problem comes when I try to define the core protein (discontinuous residue ranges). As example, I want to define residues 1:230, 416:568, 629:794 in chain A of the protein; and in the same group I would like also to include 3 bases of RNA, bases 84-87 of chain B. I have seen several questions related to TLS definitions in the archive mailing list, including an answer from Anastasis Perrakis with files attached which I can not extract, but so far I have not find the solution. Could anybody help on that? thanks in advance, Andrés Palencia -- Andres Palencia, PhD Protein RNA Group EMBL Grenoble Outstation 6 rue Jules Horowitz BP181, 38042 Grenoble Cedex 9, France email: palencia(a)embl.fr phone: + 33 (0)476 20 7860(office)/ + 33 (0)476 20 7014(lab) fax: + 33 (0)476 20 7199 http://www.embl-grenoble.fr/

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phenix.maps
by Bradley Hintze 27 Apr '11

27 Apr '11

This shows my ignorance about mtz files. I'm having trouble with phenix.find_helices_strands. I got 3kat.mtz from Pavel's database. I run: $ phenix.find_helices_strands 3kat.mtz labin="LABIN FP=2FOFCWT PHIB=PH2FOFCWT" and get: PHENIX find_helices_strands Wed Apr 27 13:12:19 2011 Commands: phenix.find_helices_strands 3kat.mtz labin=LABIN FP=2FOFCWT PHIB=PH2FOFCWT # find_helices_strands # # Find secondary structure in a map defined by map coeffs in an input mtz file. # Type phenix.doc for help Input map resolution is 3.1 A Labin line will be: LABIN FP=2FOFCWT PHIB=PH2FOFCWT To change it modify this by specifying FP= and PHIB= [and optionally FOM=] like this: labin="LABIN FP=2FOFCWT PHIB=PH2FOFCWT" Map from: TEMP_3kat.mtz using labin LABIN FP=2FOFCWT PHIB=PH2FOFCWT NOTE: ratio_trace_extra increased to 1.3 A as dmin > 3.0 NOTE: rad_sep_trace increased to 0.6 A as dmin > 3.0 Fixing sampling interval rad_sep_trace= 0.6 A Optimizing CA-CA tolerance to obtain ratio of 4.0 for nonamers:atoms Tracing chains at resolution of 3.1 A CCP4: Error in label assignments in LABIN

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Question regarding phenix.fmodel
by zhangh1＠umbc.edu 25 Apr '11

25 Apr '11

Hi, According to the instruction, phenix.fmodel was supposed to calculate Fc only; however, when I try the following 2 scripts, they ended up with different Fc values (at the same hkl point): 1. phenix.fmodel ${PDB} high_resolution=XX 2. phenix.fmodel ${PDB} ${MTZ} The instruction says (2) will output Fcalc that will match the set of Miller indices of the data in reflection_data.mtz file, so I thought 1 and 2 should have the same values at the same hkl points... One more question about fmodel. I have 2 models with different sizes, and want to compare their Fc in the same scale. If I use (1), there will be no scaling by default I think, so the Fc results can be directly compared, right? (A most direct way would be checking the Fc at h0k0l0 point and see whether they are proportional to the molecular size, but it seems phenix.fmodel will ignore this point even I expicitly add it to the MTZ file.) Thanks! Hailiang

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Residue number error after autoMR or PhaserMR
by Zhang yu 23 Apr '11

23 Apr '11

Hi, When I run MR in Phenix, I found that there is a numbering error in the solution PDB file The error is that Phenix numbers residues from 0 again when the residue numbers are over 999, though they belong to the same chain. For example "ATOM 11504 N HIS C 999 -37.389 50.436 57.144 1.00 56.62 N ATOM 11505 CA HIS C 999 -36.908 51.569 57.924 1.00 60.55 C ATOM 11506 C HIS C 999 -37.438 51.479 59.337 1.00 61.73 C ATOM 11507 O HIS C 999 -38.648 51.484 59.549 1.00 60.99 O ATOM 11508 CB HIS C 999 -37.382 52.895 57.326 1.00 63.09 C ATOM 11509 CG HIS C 999 -36.353 53.577 56.478 1.00 66.67 C ATOM 11510 ND1 HIS C 999 -35.280 52.912 55.925 1.00 68.12 N ATOM 11511 CD2 HIS C 999 -36.247 54.865 56.070 1.00 68.95 C ATOM 11512 CE1 HIS C 999 -34.559 53.762 55.214 1.00 69.21 C ATOM 11513 NE2 HIS C 999 -35.122 54.953 55.285 1.00 69.80 N ATOM 11514 N MET C 0 -36.544 51.378 60.309 1.00 64.17 N ATOM 11515 CA MET C 0 -36.992 51.355 61.688 1.00 66.45 C ATOM 11516 C MET C 0 -37.290 52.797 62.083 1.00 68.10 C ATOM 11517 O MET C 0 -37.018 53.716 61.302 1.00 68.58 O ATOM 11518 CB MET C 0 -35.903 50.763 62.605 1.00 67.35 C ATOM 11519 CG MET C 0 -36.051 49.272 62.997 1.00 67.14 C ATOM 11520 SD MET C 0 -36.534 48.947 64.735 1.00 65.84 S ATOM 11521 CE MET C 0 -35.169 49.744 65.675 1.00 66.20 C ATOM 11522 N VAL C 1 -37.840 53.015 63.272 1.00 69.46 N ATOM 11523 CA VAL C 1 -38.160 54.373 63.711 1.00 69.99 C ATOM 11524 C VAL C 1 -36.911 55.251 63.875 1.00 70.28 C ATOM 11525 O VAL C 1 -37.029 56.452 64.122 1.00 70.20 O ATOM 11526 CB VAL C 1 -38.908 54.379 65.057 1.00 70.57 C ATOM 11527 CG1 VAL C 1 -40.322 53.847 64.873 1.00 71.16 C ATOM 11528 CG2 VAL C 1 -38.148 53.537 66.061 1.00 70.54 C" Does anyone has idea about it? Thanks Yu Zhang

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fwd: Workshop on "Soft X-ray Crystallography" at the APS, May 4, 2011
by Nathaniel Echols 22 Apr '11

22 Apr '11

---------- Forwarded message ---------- From: Bi-Cheng Wang <wang(a)bcl1.bmb.uga.edu> To: phenixbb(a)phenix-online.org Date: Fri, 22 Apr 2011 12:13:02 -0400 Subject: Workshop on "Soft X-ray Crystallography" at the APS, May 4, 2011 We would like to call your attention to a workshop associated with the upcoming 2011 APS Users Meeting, which will be held on May 4, 2011 at the APS, Argonne National Laboratory, USA. The title of the workshop is “Soft X-ray Crystallography”. You may find the workshop program at http://2011usersmeeting.conference.anl.gov/APSWK1Agenda.htm The web links for meeting registration and the application for a permit to enter the Argonne National Laboratory are: https://2011usersmeeting.conference.anl.gov/register http://www.aps.anl.gov/Users/Site_Access We hope you will be able to attend the APS Users Meeting and our workshop. All the best, B.C. Wang, John Rose, Gerd Rosenbaum and John Chrzas

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b factors reporting
by Maia Cherney 21 Apr '11

21 Apr '11

To: PHENIX user mailing list<phenixbb(a)phenix-online.org> Date: Thu, 21 Apr 2011 15:09:19 -0600 Subject: Re: [phenixbb] B factor for DNA and Protein Pavel Afonine wrote: > > Yes, this trivial combination of two commands will do it: > > phenix.pdbtools model.pdb keep=protein output.file_name=protein_only.pdb > phenix.pdbtools model.pdb keep=rna output.file_name=rna_only.pdb > phenix.pdbtools model.pdb keep=water output.file_name=water_only.pdb > Dear Pavel, These commands did not work for me (version 1.7-650). I need to report average b factors separately for the protein, water, several ligands and ions, all of them in one chain A. Traceback (most recent call last): File "/raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/mmtbx/mmtbx/command_line/pdbtools.py", line 3, in<module> from mmtbx import pdbtools File "/raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/mmtbx/mmtbx/__init__.py", line 3, in<module> import cctbx.array_family.flex File "/raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/cctbx/cctbx/array_family/flex.py", line 1, in<module> import scitbx.array_family.flex File "/raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/scitbx/scitbx/array_family/flex.py", line 2, in<module> import boost.optional File "/raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/boost_adaptbx/boost/optional.py", line 1, in<module> import boost.python File "/raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/boost_adaptbx/boost/python.py", line 45, in<module> ext = import_ext("boost_python_meta_ext") File "/raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/boost_adaptbx/boost/python.py", line 24, in import_ext + [" "+p for p in sys.path])) ImportError: __import__("boost_python_meta_ext"): /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/src/phaser/phaser-2.1.4/build/intel-linux/lib/libboost_python.so: undefined symbol: PyUnicodeUCS2_AsWideChar sys.path: /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/mmtbx/mmtbx/command_line /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/mmtbx /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/iotbx /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/PyCifRW /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/src/phaser/source/phaser /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/cctbx /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/scitbx /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/boost_adaptbx /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/lib/cctbx/cctbx_sources/libtbx /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/src/phaser/phaser-2.1.4/build/intel-linux/lib /raid/programs/linux/ccp4-6.1.0/ccp4-6.1.3/share/python /usr/lib/python2.6 /usr/lib/python2.6/plat-linux2 /usr/lib/python2.6/lib-tk /usr/lib/python2.6/lib-old /usr/lib/python2.6/lib-dynload /usr/lib/python2.6/dist-packages /usr/lib/python2.6/dist-packages/Numeric /usr/lib/python2.6/dist-packages/PIL /usr/lib/python2.6/dist-packages/gst-0.10 /var/lib/python-support/python2.6 /usr/lib/python2.6/dist-packages/gtk-2.0 /var/lib/python-support/python2.6/gtk-2.0 /usr/local/lib/python2.6/dist-packages

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Creating cif file of ligands by Elbow/ReadySet
by Ngan Nguyen Bich 21 Apr '11

21 Apr '11

Dear Phenix developers, I'm quite new in crystallography and use PhenixGUI for refinement my protein. I got a problem when I had to create cif file of the new ligand to feed in phenix_refine by Elbow/ReadySet I saw that program creates some bonds shorter or longer compared to the statistic value from the CSD for example. Here are some examples when I play with Elbow (same problem with ReadySet) 1. when I feed program the chemical string, (template PDB file is the mylidand_idea.pdb) CR2 C3 CA3 single 1.569 0.038 and if I choose AM1 optimization CR2 C3 CA3 single 1.602 0.040 2. when I feed program the .pdb file, choose Use geometry for Initial geometry. GYC N CA1 single 1.409 0.020 * GYC N HN1 single 0.902 0.020 GYC N HN2 single 0.901 0.020 GYC SG1 CB1 single 1.797 0.020 GYC SG1 HG1 single 1.204 0.020 GYC CB1 CA1 single 1.500 0.020 GYC CB1 HB11 single 1.006 0.020 GYC CB1 HB12 single 0.972 0.020 GYC CA1 C1 single 1.528 0.020 GYC CA1 HA1 single 1.010 0.020 GYC C1 N2 aromatic 1.412 0.020 GYC C1 N3 aromatic 1.304 0.020 GYC N2 CA2 aromatic 1.505 0.020 ** GYC N3 C2 aromatic 1.349 0.020 GYC N3 CA3 single 1.423 0.020 GYC C2 O2 double 1.370 0.020 GYC C2 CA2 aromatic 1.509 0.020 GYC CA2 CB2 single 1.532 0.020 GYC CA3 C single 1.496 0.020 It's strange to me when comparing * and ** and if I run AM1 GYC CB1 CA1 single 1.533 0.035 GYC CA3 C single 1.564 0.035 as I know, the C-C single bond should be about 1.51. Does anyone get a problem like me? I wonder if I didn't do properly or some thing else, or any suggestion for my case. One more questions is that afterward I found cif file (seemly mmcif file) of my ligand in phenix-1.7-650/chem_data/chemical_components And I'm wondering that How the program use these cif file, or I can use them in which way? Thank you in advance. Best regards, Ngan Nguyen Bich KULeuven Belgium

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unit cell discrepancies
by Michael Hothorn 21 Apr '11

21 Apr '11

Dear all, I am sure there is a simple explanation for this, but I cannot find a solution. I am reading in an .mtz file in phenix.refine. mtzdump reports the following unit cell constants on the file test.mtz itself: 175.0930 67.2510 119.0500 90.0000 121.5500 90.0000 The refined .pdb file and .maps report however a slightly different unit cell, as does the logfile >snip Miller array info: test.mtz:FP,SIGFP Observation type: xray.amplitude Type of data: double, size=39702 Type of sigmas: double, size=39702 Number of Miller indices: 39702 Anomalous flag: False Unit cell: (175.17, 67.236, 119.246, 90, 121.416, 90) What am I missing? Thanks! Michael

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