- phenixbb - phenix-online.org

Real Space R value
by nihmayerm 02 Sep '08

02 Sep '08

Is it possible to calculate a list of Real Space R values for structures refined with phenix.refine ? If so advice on how to do this would be greatly appreciated. Thanks - Mark Mayer

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LABIN and BLUR like options in phenix refine?
by Partha Chakrabarti 01 Sep '08

01 Sep '08

Hiya, If we use sharp for phasing, the eden_flat file has multiple columns at the end. I was wondering if it is possible to tell the program which ones to use other than having to use CAD.. and, if the FOM is suspected to be too high, Blur it.. 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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PX beamtime application deadline Sept 1st!
by Peter Zwart 29 Aug '08

29 Aug '08

Dear All, The deadline for general user proposals for PX beamtime at the ALS is comming up soon! At the BCSB, we have 5 beamlines for which you can apply for beamtime. At the Berkeley Center for Structural Biology (BCSB) we have recently completed a number of upgrades: Sector 8: Recent improvements include: * A high-accuracy microdiffractometer on BL 8.2.1, allowing for centering and viewing of very small crystals * Robot automounters which can increase the screening throughput at the beamlines, and will allow for the implementation of remote data collection * A new large format (315mm active surface area) CCD detector on BL 8.2.1, facilitating data collection on large unit cell crystals Sector 5: Beamlines (5.0.1 and 5.0.3) now generate 1.5x10^11 photons per second at 0.97 Angstrom. This wavelength is slightly above the Se K edge making them ideal for performing Se SAD experiments. Beamline 5.0.2 (the tunable beamline) generates a peak flux of 8x10^11 photons per second, and the energy range of 5.0.2 has been extended to 17 keV, enabling the routine use of shorter wavelengths and anomalously scattering elements such as bromine. Please visit http://bcsb.lbl.gov/ for more details about the Center and its beamlines. If you'd like to apply for Oct/Nov/Dec beamtime at the Advanced Light Source, please submit a General User proposal by September 1, 2008. To find out more, click on: http://www-als.lbl.gov/als/quickguide/independinvest.html We invite you to submit a proposal at: http://alsusweb.lbl.gov/4DCGI/WEB_GetForm/PXProposalEntry.shtml/Initialize. If you have any questions or would like to request open beamtime, please e-mail BCSBBeamtime(a)lbl.gov. (Please note that executed user agreements must be received by LBNL prior to beamtime. Proprietary fees, if applicable, must be received by LBNL at least five working days prior to scheduled beamtime.) -- ----------------------------------------------------------------- P.H. Zwart Beamline Scientist Berkeley Center for Structural Biology Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 BCSB: http://bcsb.als.lbl.gov PHENIX: http://www.phenix-online.org CCTBX: http://cctbx.sf.net -----------------------------------------------------------------

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User proposal submission for Collaborative Crystallography at BCSB
by Banumathi Sankaran 27 Aug '08

27 Aug '08

Dear Users, The Berkeley Center for Structural Biology (BCSB) is pleased to announce the launch of a Collaborative Crystallography Pilot Program (CC) at the Advanced Light Source in Berkeley. Through this program, scientists will be able to send protein crystals to BCSB staff researchers for data collection and analysis. The CC Pilot Program can provide an number of benefits to researchers: * Obtain high quality data and analysis through collaborating with expert beamline researchers; * Rapid turn around on projects; * Reduced travel costs. Thumbnail Description: ====================== The Collaborative Crystallography program will be piloted on beamlines 5.0.1 and 5.0.2 for one year; if successful it will be implemented on a permanent basis. CC proposals will go through the regular ALS General User proposal review process for beamtime allocation. Proposals will be reviewed and ranked by the Proposal Study Panel, and beamtime will be allocated accordingly. BCSB staff will schedule the projects to fit into the available resources. Only non-proprietary projects will be accepted. As a condition of participation, BCSB staff researchers who participate in data collection and/or analysis must be appropriately acknowledged - typically being included as authors on publications and in PDB depositions. Please consult the website for additional information at: http://bcsb.als.lbl.gov/wiki/index.php/Collaborative_Crystallography ============= How To Apply: To submit a proposal, go to: http://www-als.lbl.gov/als/quickguide/independinvest.html Click on "protein crystallography" to begin proposal. For question 3 select "Collaborative PX 501/502." For question 9, please describe a specific research project with a clear end point. In order to request CC time for October/November/December 2008 allocation period, proposals must be submitted by Sept 1, 2008. The deadline for CC proposals for the time period January/February 2009 will be November 15, 2008. Regards, Banumathi Sankaran

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map calculation
by Chen Chen 27 Aug '08

27 Aug '08

Dear all, I am having a question about map calcultation. I want to calculate a 2mFo-DFc map and a mFo-DFc map to 2.0 angstrom from xxx.pdb and yyy.mtz, and zzz.cif should be supplied. Unit cell dimension and symmetry information is in the mtz file. It seems that phenix.maps can do the job, but I did not find a good document on how to run it. In its help information, a parameter file is needed. I tried do use parameter file for refinement, which has been successfully used for phenix.refine, and I ran the command phenix.maps --unused_ok yyy.mtz xxx.pdb refine.param but phenix.maps report the error Traceback (most recent call last): File "/home/chene/phenix-1.3b-rc6/mmtbx/mmtbx/command_line/maps.py", line 7, in <module> maps.run(args=sys.argv[1:]) File "/home/chene/phenix-1.3b-rc6/mmtbx/mmtbx/maps.py", line 173, in run log = log) File "/home/chene/phenix-1.3b-rc6/mmtbx/mmtbx/maps.py", line 214, in __init__ self.data = utils.determine_data( AttributeError: 'module' object has no attribute 'determine_data' Does anyonw know what I should do to get the maps? Thanks Chen -- Chen Chen, Ph. D., Research Associate Center for Advanced Research in Biotechnology (CARB), University of Maryland Biotechnology Institute (UMBI), 9600 Gudelsky Drive, Rockville, MD 20850 Office Phone: 240-314-6122

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MTZ file
by YS. Chung 27 Aug '08

27 Aug '08

Hi all, I have a simple question about the output mtz file from phenix.refine. When I look at the mtz file, it says *********************************************************** DO NOT USE THIS FILE AS INPUT FOR REFINEMENT! Resolution and sigma cutoffs may have been applied to FOBS. *********************************************************** If I have not applied either resolution or sigma cutoffs to FOBS, does that mean that this mtz file is ok to be used for the next round of refinement? Thank you, Yu Seon Chung

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Dry shippers
by Peter Zwart 25 Aug '08

25 Aug '08

Dear all, Due to the presence of residual liquid nitrogen in dry shippers 'steaming' out of a tipped-over dewar on a Fedex dock, we (PX-ers in the ALS) have been placed under some scrutiny with regards to dry-shipping dewars. In particular, I am interested in how people empty their dewars/pucks/vials and prepare them for dry-shipment and how they and/or their shipping department checks if the dewars are empty indeed. Cheers Peter Zwart -- ----------------------------------------------------------------- P.H. Zwart Beamline Scientist Berkeley Center for Structural Biology Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 BCSB: http://bcsb.als.lbl.gov PHENIX: http://www.phenix-online.org CCTBX: http://cctbx.sf.net -----------------------------------------------------------------

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Refining with NCS
by Francis E Reyes 25 Aug '08

25 Aug '08

All I have 4 molecules in my ASU and I had phenix pick out my NCS operators automatically. Do a round of refinement, load 2fofc maps into coot and ask to calculate NCS Maps (Calculate -> NCS Maps). I have three new maps mapping a single chain onto the other chains (3) and an NCS average map. I look at some of the NCS maps and the question is should the model (all the chains) match to every NCS map? In my set of 3 maps, the model fits one map (independent of chain) but seems offset in the other two maps. Also if anyone has a paper/protocol for NCS refinement, I'd love to check it out (to figure out which map to fit to). Thanks! FR --------------------------------------------- Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

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anisotropic refinement and hydrogens in coot.
by Mark Collins 25 Aug '08

25 Aug '08

Two hopefully quick questions; 1) The phenix.refine documentation has a section 'Refinement at "higher than medium" resolution - getting anisotropic'. I have a 1.4A structure that clearly falls into this category, I've added riding hydrogens and now I'd like to try anisotropic ADPs. Is there a way, to list all residues (preferably in phenix selection format) that have "relatively small isotropic B-factors ~5-20A**2 of so."? 2) The output.pdb file from phenix.refine is I think the pdb v3.0 format. Is there an option or apps to convert to v2.3, within phenix rather using remediator (duke)? Coot still uses v2.3 files, which is fine until hydrogens are added to a pdb, because the nomenclature has changed. RSR in coot causes these 3.0 named hydrogens to fly off the residue into surrounding density. Thanks in advance, Mark

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Re: [phenixbb] cci_apps on irix
by o.h.weiergraeber＠fz-juelich.de 25 Aug '08

25 Aug '08

Hello Ralf, I have now tried to compile the cctbx version of May 25th (which was the latest version with an official IRIX build). It gives me the very same type of error which I have seen with the latest cci_apps: -------- Declaration is incompatible with function template "boost::basic_format<Ch, Tr, Alloc> &boost::io::detail::feed(boost::basic_format<Ch, Tr, Alloc> &, T)" (declared at line 52 of "/usr/local/archive/cctbx/2008_05_25/cctbx_sources/boost/boost/format /internals_fwd.hpp"). io::detail::feed (basic_format<Ch2, Tr2, Alloc2>&, T); --------- This means that probably there always have been certain changes to be made for the code to compile under IRIX/Mipspro. Could somebody maybe tell me the email address of the person who actually did the last IRIX build, or just forward my message accordingly? Thanks a lot! 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 ------------------------------- ----- Original Message ----- From: "Ralf W. Grosse-Kunstleve" <rwgk(a)cci.lbl.gov> Date: Sunday, August 24, 2008 12:41 pm Subject: Re: [phenixbb] cci_apps on irix > Hi Oliver, > > You can get the boost directory via these cctbx bundles: > http://cci.lbl.gov/cctbx_build/ > Click on the date/time tag for the cci apps version you had > previously, or if you don't know, go back one by one. > BTW: there is no need to delete cci apps or phenix versions. > Simply don't source the old setpaths or phenix_env and the > old version is "virtually not there (tm)". > > Ralf > ------------------------------------------------------------------- ------------------------------------------------------------------- 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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