- phenixbb - phenix-online.org

Additional residue info in coot
by Brown, Breann 11 Mar '10

11 Mar '10

Hello, I am currently refining a model of a zinc-binding protein and after refinement there is additional positive Fo-Fc density at the zinc site. This is the fourth independent structure of this particular protein solved in my lab so we are confident the metal is in fact zinc. I noticed that after refinement the "residue info" in Coot has two lines for the zinc atom. The first line reads "G/121 ZN/ZN 1.00 44.30" while the second line reads G/121 ZN/ 0.00 0.00. The occupancy for the second line cannot be changed and it only appears after refinement. I carried out the same refinement using a previously solved structure of the same protein and the extra residue info line was not present. My question is where does this extra line in the residue info come from and could the zero occupancy be causing additional Fo-Fc density at the metal site? Thanks, Breann Breann L. Brown Page Laboratory Department of Molecular Pharmacology, Physiology and Biotechnology Brown University Providence, RI 02912

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Re: [phenixbb] autosol interface bug? selinux conflict?
by Kay Diederichs 10 Mar '10

10 Mar '10

Am 11.03.2010 07:00, schrieb phenixbb-request(a)phenix-online.org: > Message: 1 > Date: Wed, 10 Mar 2010 09:28:36 -0500 > From: Nathaniel Echols<NEchols(a)lbl.gov> > To: PHENIX user mailing list<phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] autosol interface bug? selinux conflict? > Message-ID:<E0B9BF9F-C96B-4F45-9D02-CC16197AFFF0(a)lbl.gov> > Content-Type: text/plain; charset=us-ascii > > On Mar 9, 2010, at 6:03 PM, Stuart Endo-Streeter wrote: >> After this repetitive route got autosol running, I ran into some kind of >> selinux security warning that blocked autosol and caused it to crash. I >> seem to have fixed that issue by switching temporarily to permissive mode, >> but disabling security to run phenix hardly seems the appropriate solution. >> I didn't manage to catch the autosol error message, I will try to recreate >> it later tonight if needed. > > SELinux breaks the Fortran binaries we distribute. There are two things to try: > > 1. If you installed to /usr/local, try installing to your home directory instead (if this is your computer rather than a shared system). For example: > > computer:~> ./install --prefix=/home/nat/software > > I don't know if this will help or not, but it's worth a try. I wonder - why do Fortran binaries give a SElinux problem, and C++ binaries don't? - does the phenix installer script treat (i.e. label) C++ binaries in any special way which cannot be done for other binaries? If it is known that SElinux is the problem, then this already half of the solution. In general, these problems can easily be found and fixed (on RedHat-derived distros at least) by labelling libraries and binaries in a specific way which is suggested by the output of the SEtroubleshoot- daemon (to be found in /var/log/messages). If that daemon doesn't run, you may have to install it with "yum install setroubleshoot-server". HTH, Kay

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python issues
by Patrick Loll 10 Mar '10

10 Mar '10

Hi, This is really a ccp4-provoked question, but it relates to phaser & cctbx (I think), so I'll try here as well: After an install of ccp4 on a MacBook Pro running Snow Leopard and on a MacPro running Leopard, the command: source /sw*/bin/init.csh (where /sw* is either /sw64 on the machine running 10.6, or /sw on the machine running 10.5) gives the error: ******************************************* Fatal Error: Incomplete libtbx environment! ******************************************* Please re-run the libtbx/configure.py command. If I go to ...ccp4.../src/phaser/phaser-2.1.4/libtbx/ and type python configure.py Then it tells me that the md5 module is deprecated, and that the cool kids use hashlib instead. Does this mean that I need to go to an earlier version of python? Will that mess up other things? Curiously, one machines giving this problem has python 2.5.1, while the other has 2.6. However, I currently have python 2.5.1 running on another machine (albeit with a slightly earlier version of ccp4) and it doesn't give me this problem. Ideas? Thanks, Pat --------------------------------------------------------------------------------------- Patrick J. Loll, Ph. D. Professor of Biochemistry & Molecular Biology Director, Biochemistry Graduate Program Drexel University College of Medicine Room 10-102 New College Building 245 N. 15th St., Mailstop 497 Philadelphia, PA 19102-1192 USA (215) 762-7706 pat.loll(a)drexelmed.edu

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Re: [phenixbb] autosol interface bug? selinux conflict?
by Nathaniel Echols 10 Mar '10

10 Mar '10

On Mar 9, 2010, at 6:03 PM, Stuart Endo-Streeter wrote: > Problem is, column labels are selected. "i_obs sigma" is showing in the > label field for each dataset. Clicking on the field to try to re-select > makes no difference, I still get the same error message. If I load just a > single anomalous dataset in addition to the native dataset, usually autosol > will run, sometimes not. It does not matter which anomalous dataset I am > using. If I load the native and only one of the anomalous datasets it > usually works. If I then repeat the process of adding a single anomalous > dataset, running autosol, aborting the run, then adding the next dataset, > eventually I can add all the datasets and start autosol. I'm not sure what to suggest, because I can't reproduce this (with 1.6 or the latest code), nor could I find anything in the code that indicates how it happens. Could you please send me a screenshot of the GUI before you click Run? > After this repetitive route got autosol running, I ran into some kind of > selinux security warning that blocked autosol and caused it to crash. I > seem to have fixed that issue by switching temporarily to permissive mode, > but disabling security to run phenix hardly seems the appropriate solution. > I didn't manage to catch the autosol error message, I will try to recreate > it later tonight if needed. SELinux breaks the Fortran binaries we distribute. There are two things to try: 1. If you installed to /usr/local, try installing to your home directory instead (if this is your computer rather than a shared system). For example: computer:~> ./install --prefix=/home/nat/software I don't know if this will help or not, but it's worth a try. 2. Install from source. This will take several hours, so if you have multiple cores we recommend adding the flag "--nproc=8" (or whatever) when you run the install script. If you have access to the Intel Fortran compiler we recommend installing and configuring that (I think the build script will switch to using it automatically), since g77/gfortran produce binaries that are *much* slower. This problem should go away in a few months when we purge the last FORTRAN code from PHENIX. -------------------- Nathaniel Echols Lawrence Berkeley Lab 510-486-5136 NEchols(a)lbl.gov

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autosol interface bug? selinux conflict?
by Stuart Endo-Streeter 09 Mar '10

09 Mar '10

Dear board... I am trying to run autosol with a native dataset and a mad experiment to extend the phases. Unfortunately I cannot even begin the actual process (without some weird convolutions) because phenix keeps giving the following message: "You must select a column label to use in each reflection file. If no labels are shown in the drop-down menu, it may not be a valid format." Problem is, column labels are selected. "i_obs sigma" is showing in the label field for each dataset. Clicking on the field to try to re-select makes no difference, I still get the same error message. If I load just a single anomalous dataset in addition to the native dataset, usually autosol will run, sometimes not. It does not matter which anomalous dataset I am using. If I load the native and only one of the anomalous datasets it usually works. If I then repeat the process of adding a single anomalous dataset, running autosol, aborting the run, then adding the next dataset, eventually I can add all the datasets and start autosol. After this repetitive route got autosol running, I ran into some kind of selinux security warning that blocked autosol and caused it to crash. I seem to have fixed that issue by switching temporarily to permissive mode, but disabling security to run phenix hardly seems the appropriate solution. I didn't manage to catch the autosol error message, I will try to recreate it later tonight if needed. My system is CentOS 5.4, gui is KDE, phenix is v1.6, installed just yesterday. Any suggestions/clues would be appreciated. Stuart Endo-Streeter ________________________________ Stuart Endo-Streeter, Ph.D Dept. Computer Science Duke University Medical Center 3245 French Family Sciences Building 919-660-4018 stuart.endostreeter(a)duke.edu

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anisotropic refinement water hydrogens and gui
by Christian Roth 09 Mar '10

09 Mar '10

Dear all, I did an anisotropic refinement with the gui for a 1.6 Ang. structure I think this is quite O.K. as the R-values seems to be reasonable(14/18.8). But for comparison I want exclude waters and hydrogens explicitly from the anistropic refinement. One could do this in the command line mode via adp.individual.anisotropic ="not water and not element H. I started from the gui and modified the .eff directly by icnluding: adp { individual { isotropic = None anisotropic = "not water and not element H" In the output pdb all waters have an anisou flag. So I assume phenix refined them anisotropically. How do I have to modify the .eff file to exclude the waters from the anisotropic refinement. I would like to use the gui, because you get this nice summary output with all statistics. Phenix started optionally anisotropic refinement at 1.7 Ang. As far as I understand one should keep in mind that the data to parameter ration should have certain value of app. 3 or 4. But restraints as paramters are not as solid as experimental data. Is this 1.7 Ang. borderline a rule of thumb, is there a strict rule at which point I could refine anisotropic, or maybe mixed isotropic anisotropic. Best regards Christian

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phenix.refine and multi-metals centers
by Carlos Frazao 09 Mar '10

09 Mar '10

Hi I have a doubt on the refinement of e doubled metal center. I know that: 1) one may fix the metals to their actual positions by using e.g. refine.sites.individual="not element Fe" 2) one may use "phenix.metal_coordination my.pdb" to obtain a dictionary for the actual metals coordinations but how does phenix.refine handels metal-to-metal interactions? How should one set the refinement of a metallo protein with a two metals centre, in order not to bias the final result (metal to metal distances) ? Thanks a lot, Carlos -- ************************************** Dr. Carlos Frazao Structural Biology Laboratory - Macromolecular Crystallography Unit ITQB-UNL, Av Republica, Apartado 127 2781-901 Oeiras, Portugal Phone: (351)-214469666 FAX: (351)-214433644 e-mail: frazao(a)itqb.unl.pt www.itqb.unl.pt

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molprobity todo list and coot integration in linux
by hari jayaram 09 Mar '10

09 Mar '10

Hi, Is a difference in the way the GUI molprobity TODO list is displayed between linux and Mac OSX . I am running 1.6.289 on both ...and have coot with scheme and python scripting installed, On mac OSX , phenix starts up coot with the molecule and maps loaded after a phenix.validate and a TO-DO list in a separate GUI window In Linux these separate To-do list windows dont seem to open . ..I have looked everywhere and the dont seem burried behind something else, Is there some setting I need to toggle to have these popup , sortable todo lists for molprobity assisted rebuilding on Linux systems? Thanks for your help Hari

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Autosol + MR
by Manoj saxena 07 Mar '10

07 Mar '10

Hi, I have partial solution from MR on a crystal with dimensions 52.729 60.364 142.908 90.00 90.00 90.00 P 21 21 21. I have SAD data from another crystal with dimension 53.860 61.470 142.492 90.00 90.00 90.00 P 21 21 21. My question is can I treat both as isomorphous and combine data from both of them and use my MR as model with Autosol. What is the maximum difference in unit cell dimensions allowed to consider two unit cell isomorphous? If you can point to some references/examples that will be highly appreciated. Thanks a lot. Marusa

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phenix.reduce segmentation fault with -trim option on Snow leopard Mac OSX
by hari jayaram 04 Mar '10

04 Mar '10

Hi I am running the phenix.reduce with the -trim option and getting a segmentation fault with phenix version 1.6.289 I will remove the molprobity introduced hydrogens using pdbtools ..but thought I will write in with this Thanks Hari $ phenix.reduce s3-3_2.1_refmac0-coot-15_refmac0FH.pdb -trim > s3-3_2.1_refmac0-coot-15_refmac0FnoH.pdb reduce: version 3.15 11/6/2009, Copyright 1997-2009, J. Michael Word Processing file: "s3-3_2.1_refmac0-coot-15_refmac0FH.pdb" Segmentation fault

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