January 2011 - phenixbb - phenix-online.org

scattering factors
by Goragot Wisedchaisri 21 Jun '11

21 Jun '11

Hi, I am new to Phenix but I have used Solve/Resolve in the past. I am currently using Phenix 1.6.2 and I have electron diffraction data to ~2A from a 300kV electron microscope that I would like to use Autobuild and phenix.refine to iteratively rebuild and refine my partial structure. I have a file containing electron scattering factors for 300kV EM that has been used successfully for refinement with CNS before for electron diffraction data. How can I tell Phenix to use electron scattering factors during refinement? I think currently Phenix has 4 choices for X-ray and neutron scattering factors but not for electron scattering. Is there a good way to implement electron scattering factors into phenix library? Any suggestions are welcome. George Wisedchaisri

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Jan 15, 2011 deadline- User proposal submission for Collaborative Crystallography at BCSB
by Banumathi Sankaran 14 Mar '11

14 Mar '11

Dear Users, The deadline for March/April 2011 Collaborative Crystallography proposals will be *Jan 15, 2011.* ---------------------------------------------------------------------------------------- Through the Collaborative Crystallography Program (CC) at the Advanced Light Source (ALS), scientists can send protein crystals to Berkeley Center for Structural Biology (BCSB) staff researchers for data collection and analysis. The CC Program can provide a number of benefits to researchers: * Obtain high quality data and analysis through collaborating with expert beamline researchers; * Rapid turn around on projects; and * Reduced travel costs. To apply, please submit a proposal through the ALS General User proposal review process for beamtime allocation. Proposals are reviewed and ranked by the Proposal Study Panel, and beamtime is allocated accordingly. BCSB staff schedule the CC projects on Beamlines 5.0.1 and 5.0.2 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 learn more, go to: http://www.als.lbl.gov/als/quickguide/becomealsuser.html To submit a proposal, go to: http://alsusweb.lbl.gov/. Scroll down to "*Structural Biology beamlines (includes protein SAXS)*" and click on "New Proposal." Enter your proposal information, with attention to the following details: * For question 3/First choice, select "5.0.1 (Monochromatic);" for question 3/Second choice, select "5.0.2 (MAD)." * Check box (yes) in response to question (7) "Do you want collaborative crystallography (beamline 5.0.1 or 5.0.2 only) * In question 4, please describe a specific research project with a clear end point. In order to request CC time for March/April 2011 allocation period, proposals must be submitted by *Jan 15, 2011.* The deadline for CC proposals for the time period May/June 2011 will be March 15, 2011. Regards, Banumathi Sankaran

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Geometry problem with sugars refined in phenix
by Tirumala Kumar Chowdary 03 Mar '11

03 Mar '11

Hi, I have refined a structure with NAGs linked to ASNs at 3 places in my structure. I used the right link definitions and the NAG definitions are from Phenix library. Phenix refined all the sugars right and made the right links between the NAGs. However, while submitting, PDB found problem with the geometry of NAGs linked to the ASN at two places. This is the issue -the atoms around C1 atom of the sugar molecule NAG A #810 and NAG A #1670 are on a plane and the C1 atom center is far off to be tetrahedral. Please, verify the chirality of C1 and provide the correct coordinates if necessary.- Any ideas on how to fix the geometry of these sugars will be of great help. Regularization and real space refine in Coot is not working or I don't know how to do it. I am looking for alternative ways to fix this problem. Thank You Tirumal

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is new phenix.refine (1.7-650) comaptible with twinning refinement?
by fulvio saccoccia 04 Feb '11

04 Feb '11

Dear all, I have installed the new phenix version 1.7-650, but I have a doubt: is the real-space refinement within phenix.refine now compatible with twinning refinement?

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AutoBuild fails using NFS on Snow Leopard
by Chris Richardson 01 Feb '11

01 Feb '11

I've been having a problem running AutoBuild jobs in NFS-mounted project directories on Snow Leopard. The jobs start ok, but typically fail in a build cycle with the error "File exists". The problem is reproducible, but the exact details of the failure are not - the point at which the error occurs changes from run to run. Identical jobs run to completion if the project directory is on a local disk or an AFP-mounted volume. My guess is that it's a file locking issue, or maybe some sort of race condition in file creation. Has anybody else experienced this and if so, is there a solution? The details are: OS X 10.6.6, mounting volumes by NFS from a variety of machines (Ubuntu 10.0.4, OS X 10.6.6 & 10.4), Phenix 1.7-650. Regards, Chris -----%<----{ Log Extract }----- Sorry, a subprocess has failed... END OF LOG FILE /work/nedu/foop/phenix_nedu_nfs/AutoBuild_run_3_/TEMP0/RUN_FILE_3.log : rd desired_run_number=self.desired_run_number) File "/common/app/phenix-1.7-650/phenix/phenix/autosol/wizard_command_line.py", line 132, in __init__ overwrite_defaults=False,desired_run_number=desired_run_number) File "/common/app/phenix-1.7-650/phenix/phenix/wizards/AutoBuild.py", line 83, in __init__ init_OutputDir=init_OutputDir,init_RunInstance=init_RunInstance) File "/common/app/phenix-1.7-650/phenix/phenix/autosol/AutoBaseExtend.py", line 613, in local_init quiet=self.quiet,OutputDir=self.OutputDir) #032107 OutputDir File "/common/app/phenix-1.7-650/phenix/phenix/autosol/RunWizardPDS.py", line 65, in __init__ self.ScriptPDS=ScriptPDS(workspace=workspace) File "/common/app/phenix-1.7-650/phenix/phenix/pds/ScriptPDS.py", line 29, in __init__ PhenixDataStorage.__init__(self, dirname) File "/common/app/phenix-1.7-650/phenix/phenix/pds/PDS.py", line 233, in __init__ os.mkdir(self.dirname) OSError: [Errno 17] File exists: 'PDS/AutoBuild_run_1_' Possibly this subprocess is run on a machine with different architecture than the main process? -- Dr Chris Richardson :: Sysadmin, structural biology, icr.ac.uk The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.

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Phenix version 1.7-650 and coot
by Leonid Flaks 31 Jan '11

31 Jan '11

Hi! I just installed phenix version 1.7-650 on fedora 14 64-bit and noticed that if I start coot from within phenix interface, most of the icons on the right hand side of the coot window are not displayed. There is a lot of messages like this: Error loading icon: Couldn't recognize the image file format for file '/usr/share/coot/pixmaps/residue-info.png' for png and svg files in the console window. I can see all of the icons if I start coot directly. I am using coot version 1.6.2-pre1 rev 3213 which is installed on 64-bit fedora 14 as a rpm file. I did not see this issue on a phenix version 1.6.4-476 with the same version of coot. Thanks, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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phenix.mr_rosetta paths
by Ben Eisenbraun 31 Jan '11

31 Jan '11

Hi, I'm testing Rosetta 3.2+PHENIX 1.7-650, and in the phenix.mr_rosetta output, I see: Checking rosetta paths: rosetta binary: /programs/l/rosetta/3.2/rosetta_source/bin/mr_protocols.default database_dir: /programs/l/rosetta/3.2/rosetta_database script_dir: /programs/l/rosetta/3.2/rosetta_source/src/apps/public/electron_density pilot_script_dir: /programs/l/rosetta/3.2/rosetta_source/src/apps/pilot/frank/ In the script directory, the C++ files were not built along with the regular Rosetta build. Do those need to be compiled for the target platform? Also, the pilot_script_dir is empty. Is there supposed to be something in there? Thanks. -ben -- | Ben Eisenbraun | SBGrid Consortium | http://sbgrid.org | | Harvard Medical School | http://hms.harvard.edu |

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translation/rotation matrix
by Yogesh Gupta 31 Jan '11

31 Jan '11

Dear PhenixBB members, I calculated two maps one using 3 wavelengths Se to 4.2A, and 3 wavelength Ta to ~3.9A for ~100kDa protein in space group P62 with 1 molecule in A.U. These crystals are non-isomorphous. Ta MAD map is better than Se MAD map. There is no model available at this point. Is there a way to transform Se sites accurately to the Ta map? Thanks for your help. Yogesh -- -------------------------------------------------- Yogesh K. Gupta, Ph.D. Dept of Structural & Chemical Biology Mount Sinai School of Medicine Icahn Medical Institute 1 Gustave L. Levy Place, Box 1677 New York, NY, USA 10029 Tel:+1 212-659-8639 --------------------------------------------------

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Re: [phenixbb] Phenix version 1.7-650 and coot
by Leonid Flaks 31 Jan '11

31 Jan '11

On 01/29/2011 03:00 PM, phenixbb-request(a)phenix-online.org wrote: > Message: 1 > Date: Fri, 28 Jan 2011 12:09:01 -0800 > From: Nathaniel Echols<nechols(a)lbl.gov> > To: PHENIX user mailing list<phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] Phenix version 1.7-650 and coot > Message-ID: > <AANLkTini0jaSAh9KKv1xZGbtE4ABtdU2_G5KMxWP0c4p(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On Fri, Jan 28, 2011 at 8:00 AM, Leonid Flaks<flaks(a)bnl.gov> wrote: >> I just installed phenix version 1.7-650 on fedora 14 64-bit and noticed that >> if I start coot from within phenix interface, most of the icons on the right >> hand side of the coot window are not displayed. >> There is a lot of messages like this: >> >> Error loading icon: Couldn't recognize the image file format for file >> '/usr/share/coot/pixmaps/residue-info.png' >> >> for png and svg files in the console window. I can see all of the icons if I >> start coot directly. I am using coot version 1.6.2-pre1 rev 3213 which is >> installed on 64-bit fedora 14 as a rpm file. I did not see this issue on a >> phenix version 1.6.4-476 with the same version of coot. > Could you please send me the complete console output from Coot under > these conditions: > > a) when launching from Phenix 1.7 > b) when launching from Phenix 1.6.4 > c)when launching from the command line? > > Very little has changed in the Coot-related parts of Phenix since > 1.6.4, so I'm not sure how it's possible for one to work but not the > other. In the past, errors like this were due to conflicts with the > shared libraries distributed with Phenix, but we largely reset the > environment when starting Coot to avoid the problem, and I'm pretty > sure we started that a year and a half ago. > > thanks, > Nat > Nat, first of all - my apologies for the incorrect report. It turned out this problem exists in phenix 1.6.4 under fedora 14 also - just nobody noticed it on the current setup! Fedora 14 is about 2 month old and we are coming out of the winter shutdown. We had a mixture of fedora 12 and 13 before and did not see that problem. Of course, python version has been changed to python-2.7 for Fedora 14. Console output for all 3 conditions are saved. I'll mail them to you directly - I don't want to flood the list. Thanks, Leon -- Leonid Flaks Phone: (631) 344-2682 Fax : (631) 344-2741

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cis peptides
by Timothy Springer 30 Jan '11

30 Jan '11

Is there an easy way to specify unwanted cis-peptides and remove them in refinement or with torsion dynamics or SA? Tim

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