- phenixbb - phenix-online.org

Anomalous difference map calcluation
by Jendrek 16 Jul '08

16 Jul '08

Dear All, I'm looking at my anomalous difference map from phenix.refine and it seems more or less random distributions of electron density peaks. I know that the signal is there since I solved it with SAD. I'm using I(+/-) for refinement and everything seems to work fine except the map generation. The only thing that worries me is that during the creation of _data file for refinement DANO column was not preserved. Is it necessary for phenix.refine in order to generate the anomalous difference map? How can I make sure that the DANO column is preserved (if necessary)? And by the way why is anomalous map file not generated just coefficients in the mtz? Regards, Andrzej -- Andrzej LYSKOWSKI, Ph.D. (andrzej[.]lyskowski[(a)]helsinki[.]fi) Institute of Biotechnology - Structural Biology & Biophysics P. O. Box 65, Viikinkaari 1 FIN-00014 University of HELSINKI, FINLAND TEL.: 358 9 191 58955 FAX : 358 9 191 59940

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Postodoctoral Position - Berkeley California
by Paul Adams 14 Jul '08

14 Jul '08

The Berkeley Center for Structural Biology (BCSB) has an opportunity for a Postdoc to develop hardware and software for the automated control of data collection instrumentation and methods for automated data collection and analysis. You will also provide technical and scientific help to users at the BCSB beamlines (http://bcsb.lbl.gov) at the Advanced Light Source in Berkeley California and participate on projects involving the structure determination of biological molecules and biomolecular complexes as required by users and other BCSB staff members. Responsibilities Under the direction of the Principal Investigator, you will: - Assist in the development of hardware and software for the automated control of data collection instrumentation and methods for automated data collection and analysis. - Participate in engineering projects to advance the capabilities of the beamlines, including robotics systems for sample handling. - Assist in the development of instrumentation and methodology for biological crystallography. - Participate in the design, implementation, and evaluation of collaborative experiments involving biological crystallography. - Participate in helping users regarding data collection, processing, archiving, and analysis. - Collaborate with colleagues both internal and external to the Berkeley Lab. Prepare documentation for beamline staff and users. - Prepare scientific data for publication in refereed journals and present findings at seminars and conferences. - Provide work oversight and direction to technical staff as needed (which will require occasional work off-hours and weekends). - Assist with developing research proposals that lead to continued funding in the area of biological crystallography for the BCSB/ALS. Key Qualifications - A recent Ph.D. in physics, biology, bioengineering, biophysics, or related field. - Experience working in the area of synchrotron science using complex instrumentation and computer controls. - Experience with robotics hardware and control systems. - Experience with the collection of experimental data for biological crystallography. - Demonstrated ability to conduct independent research and organize results for publication and presentation documented by publication record in either: physics, biology, bioengineering, biophysics, biochemistry or instrumentation fields. - Excellent written communication skills along with strong organizational, analytical, and interpersonal skills. - Experience in the use of computer programs required for biological crystallography. - The ability to work in a team environment and effectively interact with a broad range of colleagues. - Experience in UNIX computing is highly preferred. This is a one year Term appointment with the possibility of renewal under the same terms and conditions, contingent upon continued funding and availability of work. How To Apply To apply please visit: http://jobs.lbl.gov/LBNLCareers/details.asp?jid=21987&p=1 Berkeley Lab is an affirmative action/equal opportunity employer committed to the development of a diverse workforce. -- 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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broken bonds in the substrate
by houjin zhang 12 Jul '08

12 Jul '08

Hi: I am trying to use phenix.elbow to generate restrains for a substrate. I notice that the PDB file produced by elbow contains some broken bonds. So I ran the elbow with the internal strings ATP. The output PDB file also harbors broken bonds. The --opt did help a little. But some bonds still look weird. I am wondering if this a bug or I just didn't install phenix right. I use the latest version of phenix and default setting. Thank you very much!! Houjin

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Reminder: Crystallographic Computing School registration deadline approaching
by Ralf W. Grosse-Kunstleve 11 Jul '08

11 Jul '08

The registration deadline for the 2008 Crystallographic Computing School is in two weeks: *** July 25 *** The schedule of the program including abstracts from all speakers is available here: http://www.iucr.org/iucr-top/comm/ccom/kyoto2008/program.html This program puts a strong weight on fostering one-on-one interactions. There will be only 16 lectures of 45 minutes each (12 hours total) but more than 20 hours of tutorials and demonstrations. Don't miss this unique opportunity for close interaction with the developer community! On behalf of the organizing committee: A. L. Spek (Utrecht University , Netherlands) R. Grosse-Kunstleve (LBNL, USA) M. Yao (Hokkaido University, Japan) A. Nakagawa (Osaka Institute of Protein, Japan) H. Powell (MRC, UK) L. Cranswick (NRC , Canada)

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PHENIX on OS X Intel 10.5 "need access to screen" error
by Ben Eisenbraun 10 Jul '08

10 Jul '08

Howdy, I have PHENIX 1.3-rc2 built on an OS X Intel 10.4 machine. It runs fine there, but using the same installation mounted via NFS, I get this error: This program needs access to the screen. Please run with 'pythonw', not 'python', and only when you are logged in on the main display of your Mac. I dug around in the program a bit to see if there was a script testing for the DISPLAY setting, but this seems to be generated in the wx-python bits: build/mac-intel-osx/base/Python.framework/Versions/2.5/lib/python2.5/site-packages/wx-2.8-mac-ansi/wx/_core.py contains the error message, as do a couple of other files in the /wx/ hierarchy. The PHENIX 1.3-rc2 I built on OS X 10.4 PPC works fine on the 10.5 PPC machines, so I'm a bit surprised it's failing on the Intel side. Does anyone know if a PHENIX built on 10.5 will work on a 10.4 machine? If it was really necessary, I could install versions built on both 10.4 and 10.5, but I'd prefer to avoid it if possible. Any insight on fixing this would be much appreciated. Thanks. -ben -- Ben Eisenbraun Structural Biology Grid Harvard Medical School http://sbgrid.org http://hms.harvard.edu

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Re: [phenixbb] phenix.autobuild: command not found
by Paul Adams 09 Jul '08

09 Jul '08

Hi, Please install the latest version of Phenix (1.3-rc2) from the web page. Cheers, Paul On Jul 8, 2008, at 6:45 PM, Vinayak Agarwal wrote: > Hello, > > I installed Phenix 1.24 on Fedora 8 and get the following error > message while trying to use phenix.autobuild command on the command > line: > > bash: phenix.autobuild: command not found > > Could you please help me to rectify this? > > When I try to run the GUI by typing in phenix at the command line, I > get the following warning messages, though the GUI does open: > > Shell variable SSH_PATH not set > > Shell variable RSH_PATH not set > > Thanking you, > > Sincerely, > > Vinayak Agarwal -- 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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sugar chain cif file
by Daniele de Sanctis 08 Jul '08

08 Jul '08

Dear all, I have a trisaccharide in my structure, and I generate the cif file with elbow (see below). Unfortunately phenix.refine seems not recognizing the bonds C5-O1 between different units and is not keeping the chain together. As far as I could understand I should also use the keyword "apply_cif_link", but I couldn't find which syntax i should use. Thanks for the help Daniele # electronic Ligand Builder and Optimisation Workbench (eLBOW) # - a module of PHENIX version 1.3b (Mon Nov 20 17:20:00 2007) # - file written: Mon Jul 7 18:19:22 2008 # # Input file: a3.pdb # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level AHR AHR 'Unknown ' ligand 15 9 . # data_comp_AHR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z AHR 'C5'' C CH3 . 61.3311 15.7148 36.7946 AHR 'C4'' C CR5 . 60.1817 16.4682 36.1126 AHR 'O4'' O O . 60.3257 17.5507 35.0934 AHR 'C3'' C CR5 . 58.6911 16.2438 36.3556 AHR 'O3'' O OC . 58.1296 15.2877 37.2130 AHR 'C2'' C CR5 . 57.9427 17.1885 35.4852 AHR 'O2'' O OC . 56.5500 17.3383 35.4371 AHR 'C1'' C CR5 . 58.9640 18.0045 34.6971 AHR 'O1'' O OH1 . 58.6701 18.9985 33.7515 AHR 'H5'1' H HCH3 . 61.2131 14.6537 36.6320 AHR 'H5'2' H HCH3 . 61.3175 15.9201 37.8548 AHR 'H5'3' H HCH3 . 62.2726 16.0401 36.3773 AHR 'H3'1' H H . 57.7021 15.7812 38.0734 AHR 'H2'1' H H . 56.1521 16.7529 34.6214 AHR 'H1'1' H HOH1 . 59.4063 19.7861 33.8153 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd AHR 'C5'' 'C4'' single 1.53429 0.02 AHR 'C4'' 'O4'' aromatic 1.49380 0.02 AHR 'C4'' 'C3'' aromatic 1.52685 0.02 AHR 'O4'' 'C1'' aromatic 1.48900 0.02 AHR 'C3'' 'O3'' double 1.40168 0.02 AHR 'C3'' 'C2'' aromatic 1.48663 0.02 AHR 'C2'' 'O2'' double 1.40154 0.02 AHR 'C2'' 'C1'' aromatic 1.52635 0.02 AHR 'C1'' 'O1'' single 1.40306 0.02 AHR 'H5'1' 'C5'' single 1.08000 0.02 AHR 'H5'2' 'C5'' single 1.08000 0.02 AHR 'H5'3' 'C5'' single 1.08000 0.02 AHR 'H3'1' 'O3'' single 1.08000 0.02 AHR 'H2'1' 'O2'' single 1.08000 0.02 AHR 'H1'1' 'O1'' single 1.08000 0.02 # loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd AHR 'O4'' 'C4'' 'C5'' 125.93952 3.0 AHR 'C3'' 'C4'' 'C5'' 126.05117 3.0 AHR 'H5'1' 'C5'' 'C4'' 109.48717 3.0 AHR 'H5'2' 'C5'' 'C4'' 109.48699 3.0 AHR 'H5'3' 'C5'' 'C4'' 109.47730 3.0 AHR 'C1'' 'O4'' 'C4'' 108.31507 3.0 AHR 'O3'' 'C3'' 'C4'' 126.06060 3.0 AHR 'C2'' 'C3'' 'C4'' 107.75208 3.0 AHR 'C3'' 'C4'' 'O4'' 108.00930 3.0 AHR 'C2'' 'C1'' 'O4'' 108.15545 3.0 AHR 'O1'' 'C1'' 'O4'' 125.92746 3.0 AHR 'H3'1' 'O3'' 'C3'' 109.52327 3.0 AHR 'O2'' 'C2'' 'C3'' 126.02920 3.0 AHR 'C1'' 'C2'' 'C3'' 107.76809 3.0 AHR 'C2'' 'C3'' 'O3'' 126.15656 3.0 AHR 'H2'1' 'O2'' 'C2'' 109.52075 3.0 AHR 'O1'' 'C1'' 'C2'' 125.91301 3.0 AHR 'C1'' 'C2'' 'O2'' 126.15898 3.0 AHR 'H1'1' 'O1'' 'C1'' 109.51700 3.0 AHR 'H5'2' 'C5'' 'H5'1' 109.46605 3.0 AHR 'H5'3' 'C5'' 'H5'1' 109.45474 3.0 AHR 'H5'3' 'C5'' 'H5'2' 109.45508 3.0 # loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period AHR CONST_01 'C2'' 'C1'' 'O4'' 'C4'' 0.00000 0.0 0 AHR CONST_02 'C1'' 'C2'' 'C3'' 'C4'' -0.00000 0.0 0 AHR CONST_03 'C2'' 'C3'' 'C4'' 'O4'' 0.00000 0.0 0 AHR CONST_04 'C3'' 'C2'' 'C1'' 'O4'' -0.00000 0.0 0 AHR CONST_05 'C1'' 'O4'' 'C4'' 'C3'' -0.00000 0.0 0 # loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd AHR plan-1 'C4'' 0.020 AHR plan-1 'O4'' 0.020 AHR plan-1 'C1'' 0.020 AHR plan-1 'C2'' 0.020 AHR plan-1 'C3'' 0.020 AHR plan-1 'C5'' 0.050 AHR plan-1 'O1'' 0.050 AHR plan-1 'O2'' 0.050 AHR plan-1 'O3'' 0.050 AHR plan-2 'C4'' 0.100 AHR plan-2 'O4'' 0.100 AHR plan-2 'C5'' 0.100 AHR plan-2 'C3'' 0.100 AHR plan-3 'C3'' 0.100 AHR plan-3 'O3'' 0.100 AHR plan-3 'C4'' 0.100 AHR plan-3 'C2'' 0.100 AHR plan-4 'C2'' 0.100 AHR plan-4 'O2'' 0.100 AHR plan-4 'C3'' 0.100 AHR plan-4 'C1'' 0.100 -- Daniele de Sanctis, PhD Homo sum humani nil alienum a me puto ______________________________________________________________ phone ++ 351 21 4469 662 fax ++ 351 21 4433 664 e-mail de.sanctisd(a)gmail.com, sanctis(a)itqb.unl.pt Mailing address: ITQB, Av. República, Apartado 127 2781-901 Oeiras Portugal

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using TLS files from Refmac
by nihmayerm 03 Jul '08

03 Jul '08

Hi, I've just started to learn how to use PHENIX. I'd like to continue a refinement started with REFMAC for which I already have refined TLS parameters initially generated using the WUSTL TLSMD server. Can I use the .tls file as input to PHENIX or do I have to redefine the TLS groups and tensors. Thanks

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Re: [phenixbb] distance restraints
by Ralf W. Grosse-Kunstleve 02 Jul '08

02 Jul '08

Hi Oliver, > I am about to define distance restraints for a metal coordination site > using a refinement.geometry_restraints.edits entry. Unfortunately, > two of the four ligand side chains come from a symmetry-related > molecule! What is the syntax to properly refer to a symm in such > a case? You have to use the "symmetry_operation" keyword in this input block: refinement.geometry_restraints.edits { bond { action = *add delete change atom_selection_1 = None atom_selection_2 = None symmetry_operation = None distance_ideal = None sigma = None slack = None } } With phenix.refine --show-defaults=all.help you get: symmetry_operation = None .help = "The bond is between atom_1 and symmetry_operation * atom_2, " "with atom_1 and atom_2 given in fractional coordinates. " "Example: symmetry_operation = -x-1,-y,z" The symmetry_operation must produce the fractional coordinates of atom_2 exactly (within floating-point precision). I.e. depending on where the atoms are, you may need -x+2,-y-3,z or similar. Let me know if you need help figuring out the fractional coordinates. Ralf

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special positions
by o.h.weiergraeber＠fz-juelich.de 02 Jul '08

02 Jul '08

Hello, a very simple question (although I could not find *anything* about this in the documentation!): What does phenix.refine expect as occupancy for an atom on a special position: reduced occupancy (like refmac) or full occupancy (like cns_solve)? Oliver ------------------------------- Dr. Oliver H. Weiergraeber Institute of Neurosciences and Biophysics Molecular Biophysics Research Centre Juelich D-52425 Juelich Germany Phone: +49-2461-612028 Fax: +49-2461-612020 ------------------------------- ------------------------------------------------------------------- ------------------------------------------------------------------- Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzende des Aufsichtsrats: MinDir'in Baerbel Brumme-Bothe Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr. Harald Bolt, Dr. Sebastian M. Schmidt ------------------------------------------------------------------- -------------------------------------------------------------------

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