April 2011 - phenixbb - phenix-online.org

Autobuild error
by Nicholas R Silvaggi 15 Apr '11

15 Apr '11

Dear Phenix Developers, I have been experiencing problems with autobuild whenever I try to rebuild an MR model or calculate a composite OMIT map. These tasks always end the same way: with "[Errno 5] Input/output error". The failure always happens when the run is basically finished and trying to combine the output from multiple tasks. My first thought was that my hard drive was full or fixing to crash, but these problems happen across several machines and have persisted through multiple official and nightly Phenix releases (currently running 1.7-634). The computers that cannot run autobuild successfully are both core i7-based PCs running Fedora 14 (though these problems also occurred running earlier Fedora versions). My older xeon-based PC runs autobuild without any trouble, which makes me think this a core i7-related problem. I have searched the PhenixBB archive and have not turned up any similar problems - have any other users experienced trouble with Phenix and core i7? Is there a work-around I can use to manually combine the various outputs? The core i7 machines are so much faster, I would really like to solve this problem so that I can stop relying on my aging xeon PC for these long calculations. I have included the end of two log files for reference. Also, autosol runs fine on the core i7 computers and successfully builds wonderful models from my SeMet SAD data. Thank you for Phenix and for any advice you can give. Best wishes, Nick Silvaggi P.S. I apologize if this message appears twice - I sent it once from an address that was not registered with the BB and decided to re-send from a registered address. Autobuild after MR: ----------------------------------------------------------------------------------------------------- Standard build in parallel starting with refine.pdb_1 This is the first try at building this model Try: 1 building 1 model Try: 2 building 1 model Try: 3 building 1 model Running up to 3 jobs in parallel... with total of 3 jobs Splitting work into 3 jobs and running with 3 processors using sh background=True in /home/nicks/projects/r51/phenix_mr/AutoBuild_run_2_/TEMP0 Starting job 1...Log will be: /home/nicks/projects/r51/phenix_mr/AutoBuild_run_2_/TEMP0/RUN_FILE_1.log Starting job 2...Log will be: /home/nicks/projects/r51/phenix_mr/AutoBuild_run_2_/TEMP0/RUN_FILE_2.log Starting job 3...Log will be: /home/nicks/projects/r51/phenix_mr/AutoBuild_run_2_/TEMP0/RUN_FILE_3.log Collecting all runs now *************ERROR ENDING ******************* ******************************************************************************** Failed to carry out AutoBuild_build_cycle: [Errno 5] Input/output error ******************************************************************************** *************ERROR ENDING ******************* Calculating SA composite omit map: ----------------------------------------------------------------------------------------------------- Starting job 34...Log will be: /home/nicks/projects/r51/phenix_mr/AutoBuild_run_3_/TEMP0/RUN_FILE_34.log Starting job 35...Log will be: /home/nicks/projects/r51/phenix_mr/AutoBuild_run_3_/TEMP0/RUN_FILE_35.log Starting job 36...Log will be: /home/nicks/projects/r51/phenix_mr/AutoBuild_run_3_/TEMP0/RUN_FILE_36.log Collecting all runs now *************ERROR ENDING ******************* ******************************************************************************** Failed to carry out AutoBuild_parallel_omit: [Errno 5] Input/output error ******************************************************************************** *************ERROR ENDING ******************* Nicholas R Silvaggi, Ph.D. University of Wisconsin, Milwaukee Department of Chemistry and Biochemistry 3210 North Cramer St Milwaukee, WI 53211 Office: Chemistry 272B Phone: 414-229-2647 silvaggi(a)uwm.edu

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parallel structure comparison
by Kendall Nettles 14 Apr '11

14 Apr '11

Dear PHENIX developers, In this weeks build, when I launch coot from the structure comparison results, no models or maps are loaded. It works in the last major release. Also, in the major release version the ligands are stripped out. Is this a bug? If not, I would like to request that the ligands be left in the structures. Thanks so much Kendall

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The individual site refinement for Low resolution data (~3.8A)
by Zhang yu 14 Apr '11

14 Apr '11

Dear phenixer, Phenix suggested "Individual site" refinement is only suitable for high or midi resolution data (<3.5A). What is the alternate strategy to refine the atom coordinates of low resolution data? Yu

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occupancy refinement when alternate conformers clash
by Kendall Nettles 13 Apr '11

13 Apr '11

Hi, I am refining an RNA structure where on set of base pairs has alternate conformers, and the B alternates from the paired bases clash. That is, the structure should be viewed as A alternate in one base paired with B alternate in the other base. The refinement blew both B alts out of the density to prevent their clash. How can I fix this? Thanks for your help, Kendall Nettles

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O-linked glycosylation refinement in Phenix
by Qiang Chen 12 Apr '11

12 Apr '11

Dear all, I'm refining a structure which has both N-linked and O-linked glycosylation. I use Phenix to do the refinement. It works well for the N-linked NAG. I defined the link as the following: apply_cif_link { data_link = "NAG-ASN" residue_selection_1 = "chain A and resname NAG and resid 701" residue_selection_2 = "chain A and resname ASN and resid 518" } But it doesn't work when I defined the fucose-threonine link as the similar way: apply_cif_link { data_link = "FUC-THR" residue_selection_1 = "chain A and resname FUC and resid 801" residue_selection_2 = "chain A and resname THR and resid 596" } The error message is "missing CIF link: data_link_FUC-THR". Does anyone have the cif link file of FUC-THR? Thanks a lot! Qiang The information in this e-mail is intended only for the person to whom it is addressed. If you believe this e-mail was sent to you in error and the e-mail contains patient information, please contact the Partners Compliance HelpLine at http://www.partners.org/complianceline . If the e-mail was sent to you in error but does not contain patient information, please contact the sender and properly dispose of the e-mail.

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(Anisotropic ADP vs. isotropic ADP) coupling with occupancy refinement
by Young-Jin Cho 12 Apr '11

12 Apr '11

Dear phenix developer and users, I am just wondering while I was taking a small molecule X-ray course. I used to run refinement with anisotropic ADP when it is high resolution about better than 1.5 or 1.6 A. My question is when you do this with occupancy refinement, does phenix.refine take care the alternative conformations with aniostropic ADP (I guess so) even at low occupancy? Due to lack of electrons (scattering factor), I experienced that small molecule refinement applies Anisotropic ADP for the atoms (about more than 2 e- in occupancy) while applying isotropic ADP for the less occupied atoms (in an alternative conformation). Would it help if we apply this method to our macro molecular system when you have residues that have low occupied alternative residues? Is so, could we have something like script or else either to modify a pdb file or to make this in consideration during refinement? Any information or comments are welcome. Thanks in advance, Young-Jin

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help me to install phenix on ubuntu10.4
by 王瑞 11 Apr '11

11 Apr '11

Excuse me,I'm a freshman ,could anyone tell me how to install phenix on ubuntu10.4? I have download phenix-installer-1.7-650- intel-linux-2.6-x86_64-fc12.tar.gz. when I install it in terminal,there was a error notice:"./install:no such file or directory"!Could anyone help me? Many thanks!

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phenix don't start
by albert 10 Apr '11

10 Apr '11

Dear: I installed Phenix-1.7-650 in my SUSE Linux Enterprise 10 SP3 X64 system from source code. When I source /soft/phenix-1.7/phenix-1.7-650/phenix_env and try to run it by typing phenix in terminal, it is said: Traceback (most recent call last): File "/soft/phenix-1.7/phenix-1.7-650/phenix/wxGUI2/command_line/main.py", line 13, in <module> run(sys.argv[1:]) File "/soft/phenix-1.7/phenix-1.7-650/phenix/wxGUI2/command_line/main.py", line 7, in run from wxGUI2 import App File "/soft/phenix-1.7/phenix-1.7-650/phenix/wxGUI2/App.py", line 11, in <module> import wx ImportError: No module named wx The python in my OS is 2.4 with wxpython installed. I don't know why it cannot start. could you please give me some advices? THX

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secondary structure restraints
by Panne Daniel 08 Apr '11

08 Apr '11

I am having problems with the secondary structure restraints in phenix.refine (1.6.4-486). I wrote a ss restraints file and use this as an input file. In the log file I can see that the file is read but the atom selections used by phenix.refine do not correspond to those set in the restraints file. I have turned off automatic ss detection. Any advice? Thanks, Daniel

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difficulties with the refinement of a Cadmium containing pdb file
by Vellieux Frederic 08 Apr '11

08 Apr '11

Hi all, I have some difficulties refining (what happens is an error status, i.e. no refinement taking place) of a coordinate file that contains Cadmium ions. The person here who has already refined a structure containing Cd ions using Phenix is not here at the moment (otherwise I would have asked him). In case you wonder: the CD is shifted 1 position to the left as is required for metal ions in a PDB. Phenix choked. So I ran ReadySet on the input pdb file and gave the output file to Phenix for the next attempt. Still failed, and the error message I get is: Fatal problems interpreting PDB file: Number of atoms with unknown nonbonded energy type symbols: 2 Please edit the PDB file to resolve the problem and/or supply a Cif file with matching restraints definitions, along with apply_cif_modification and apply_cif_link parameter definitions if necessary. Also note that phenix_ready_set and phenix.elbow are available for creating restraints definitions (CIF files). Running phenix.elbow (phenix.elbow input_file.pdb --do-all) does not seem to do anything - no output file seems to be generated. Hence I am quite at loss here. Ready Set (from the gui) generated a file called name_of_the_coordinate_file.metal.edits , which is used by phenix for the next attempt but which does not seem to solve the problem. Thanks for any advice, Fred.

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