January 2011 - phenixbb - phenix-online.org

The phenix autobuilder does not find buccaneer
by Pietro Roversi 10 Jan '11

10 Jan '11

Dear all, I have Buccaneer 1.5.0: partyring:~/Projects/Japanin/autoBUSTER> $CBIN/cbuccaneer <B><FONT COLOR='#FF0000'> <html>  <hr> <pre> ############################################################### ############################################################### ############################################################### ### CCP4 6.1: cbuccaneer version 1.5.0 : 28/05/10## ############################################################### User: pietro Run date: 10/ 1/2011 Run time: 17:18:57 and yet the phenix autobuilder fails - saying I need 1.3.0 or higher (see below) What environment variable is being checked and what should I set for the phenix autobuilder to be able to detect buccaneer? Thanks Regards Pietro **************************************** AutoBuild Input failed Sorry, the necessary version of BUCCANEER does not seem to be available.. For BUCCANEER model building you need CCP4 version 6.1.2 or higher and BUCCANEER version 1.3.0 or higher **************************************** ________________________________________ From: phenixbb-bounces(a)phenix-online.org [phenixbb-bounces(a)phenix-online.org] On Behalf Of Pavel Afonine [pafonine(a)lbl.gov] Sent: 07 September 2010 17:56 To: PHENIX user mailing list Subject: Re: [phenixbb] will phenix.fmodel automatically generates and takes into account the TLS B by reading the TLS REMARK from pdb? Hi Hailiang, > For the pdb file generated by refmac which contains only the residual-B, > will phenix.fmodel automatically generates and takes into account the TLS > B by reading the TLS REMARK from pdb? Thanks a lot! phenix.tls is the tool to convert between total and residual ADPs. It can recognize Refmac and phenix.refine formats of TLS records. phenix.model_vs_data does this internally to compute correct R-factors and ADP statistics. phenix.fmodel takes the PDB file as is, so it is your responsibility to provide the correct input B-factors. Pavel. _______________________________________________ phenixbb mailing list phenixbb(a)phenix-online.org http://phenix-online.org/mailman/listinfo/phenixbb

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Displaying electron density in PyMol
by Michael Thompson 10 Jan '11

10 Jan '11

Hi All, Does phenix have a utility that will allow me to produce an electron density map that can be opened in PyMol, similar to the "FFT" utility in ccp4? Thanks for the help, Mike Thompson -- Michael C. Thompson Graduate Student Biochemistry & Molecular Biology Division Department of Chemistry & Biochemistry University of California, Los Angeles miket(a)chem.ucla.edu

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autobuild
by Page, Rebecca 09 Jan '11

09 Jan '11

Dear phenix community. We would like to 'fix' the residues of our current protein model, and use Autobuild (perhaps via rebuild-in-place=false, which is what we've been trying) to add missing residues to our current model . However, our efforts thus far have only resulted in models that get rebuilt from scratch. Is it possible to just 'add' residues to a current structure using Autobuild? If so, is someone could share the correct command with us, we'd be very appreciative. We can't seem to find it. Thanks in advance, Rebecca

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Accessing the CCP4 monomer library in Coot opened from Phenix
by Joseph Noel 09 Jan '11

09 Jan '11

Hi All, Having trouble getting Coot loaded by Phenix to access monomers such as DTT, glycerol, etc I assume through the CCP4 monomer library. If I insert the following in the phenix file, start_coot.sh: DYLD_LIBRARY_PATH=/Applications/ccp4-6.1.13/lib:$DYLD_LIBRARY_PATH export DYLD_LIBRARY_PATH will Coot now access the monomer library? Thanks! Joe ___________________________________________________________ Joseph P. Noel, Ph.D. Investigator, Howard Hughes Medical Institute Professor, The Jack H. Skirball Center for Chemical Biology and Proteomics The Salk Institute for Biological Studies 10010 North Torrey Pines Road La Jolla, CA 92037 USA Phone: (858) 453-4100 extension 1442 Cell: (858) 349-4700 Fax: (858) 597-0855 E-mail: noel(a)salk.edu Web Site (Salk): http://www.salk.edu/faculty/faculty_details.php?id=37 Web Site (HHMI): http://hhmi.org/research/investigators/noel.html ___________________________________________________________

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Postdoctoral position at the University of Toronto
by Jinrong Min 08 Jan '11

08 Jan '11

A Post-doctoral position in chromatin structural biology is available in my group. My lab aims to characterize proteins and protein/DNA or RNA complexes by X-ray crystallography in combination with other biochemical and biophysical techniques. Applicants should have a Ph.D. in structural biology, biochemistry, molecular/cell biology with 0-4 years postdoctoral research experience. Interested candidates are invited to send their CV with 3 references to: Jinrong Min by email: jr.min(a)utoronto.ca Jinrong Min Principal Investigator, Chromatin Biology and Epigenetics Structural Genomics Consortium Assistant Professor, Department of Physiology University of Toronto 101 College St., Toronto On M5G 1L7, Canada http://www.sgc.utoronto.ca/Chromatin

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error on Autobuild GUI on new version (1.7.629)
by Young-Jin Cho 07 Jan '11

07 Jan '11

Hi Phenix developers, I recently installed new version of phenix(phenix-1.7-629) FYI. I chose this installer version phenix-installer-1.7-629-intel-linux-2.6-x86_64-fc3.tar as my computer indicates 2.6.18-194.17.4.el5 x86_64 after uname -rm command. Everything was ok until I started AutoBuild program. Somehow it keeps giving me following error messages on my GUI window: ******************************************************************************** Sorry, a subprocess has failed... END OF LOG FILE /amnt/datnew/yjcho/RUN_FILE_2.log : ImportError: numpy.core.multiarray failed to import Possibly this subprocess is run on a machine with different architecture than the main process? ******************************************************************************** *************ERROR ENDING ******************* I would thank if you can help me out from this problem. Thanks in advance, Young-Jin

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anisotropic refinement gui more than one chain
by Christian Roth 06 Jan '11

06 Jan '11

Dear all, I want refine a structure with several chlorides and want refine these chlorides anisotropic. I use the GUI for the setup and manipulate the eff file just before it starts. To my surprise my constrained group definitions are used, but my anistropic refinement definitions are removed I incorporated it as followed: adp { individual { isotropic = None anisotropic = "chain a" anisotropic = "chain f" anisotropic = "chain Y" anisotropic = "chain T" anisotropic = "chain U" anisotropic = "chain z" anisotropic = "chain d" anisotropic = "chain g" anisotropic = "chain e" anisotropic = "chain V" anisotropic = "chain X" anisotropic = "chain n" } but in the log the following is stated: adp { individual { anisotropic = "chain a" } Why are all the other definitions gone? And if I defined it wrong, how I have to define it correctly? The current version I use is 1.6.4-486 Thanks Christian

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CCP4 SW Web Broadcast
by ronan.keegan＠stfc.ac.uk 06 Jan '11

06 Jan '11

Dear All, For those of you hoping to view the CCP4 Study Weekend online, we're experiencing some technical difficulties with the webcast equipment. Unfortunately the live stream won't be available for the first part of the meeting. We're hoping to fix it as soon as possible and we'll send an update as soon as it's available. Our apologies for the inconvenience. Best wishes, Ronan Ronan Keegan CCP4 Group -- Scanned by iCritical.

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Questions about phenix.refine with twin_law
by Keitaro Yamashita 06 Jan '11

06 Jan '11

Dear Phenix developers, I'm working with pseudo-merohedrally twinned data (fraction 45%), using Phenix-dev-616. I have three questions about phenix.refine with twin_law. (running on the command line) During refinement with twin_law, the log file says x-ray target function is set to "twin_lsq_f". Does it mean, we cannot use maximum likelihood target for twinned data? If so, is it recommended to refine without twin_law at first several cycles? When I tried to refine using the model refined without twin_law, the target function was still ml, not twin_lsq_f although I specified twin_law. Is this a bug? When I used twin_law option, in the table "R-free likelihood based estimates", "Scale factor" were None in all resolution bins. Cannot scale factor be calculated during twin refinement? Thanks in advance and Wishing you the best holidays, Keitaro

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How to get a statistics of sidechain&mainchain Bfactors?
by 商元 05 Jan '11

05 Jan '11

Dear all, I used TLS+ADP refinement to get the final structure model, after that I used phenix.model_vs_data to get the statistics for table1. However there is no B factor statistics in the output. Can I get the overall B factor by just simply averaging the B factors of each residue in the output text? Then how can I get the B factor value of the sidechains and that of the mainchain? Thanks and regards, Yuan SHANG Hong Kong

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