- phenixbb - phenix-online.org

question about free energy calculation in protein complex
by crystallogrphy 14 May '10

14 May '10

Hi, I am trying to calculate the free energy of association for structure of a protein complexes based on the salt bridges, H-bonds and van der waals interaction? Does any one know how to do it? Thanks!

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phenix.model_vs_data
by Young-Jin Cho 13 May '10

13 May '10

Dear Phenix users, This might be trivial questions though... 1. When you did phenix.model_vs_data, I see the discrepancy between R/Rfree. 'After applying resolution and sigma cutoffs' seems more accurate one though, could someone explain why it has such-even small though- discrepancy? 2. Also, when you do phenix.polygon, I used to seeing many branches from old version. With my current version(phenix-1.6.1-343), I normally see only 5 branches. Is there any reasons for that? Thanks in advance as always. Young-Jin

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Refinement with partial model - question
by Peter Grey 13 May '10

13 May '10

Dear Phenix Users, I have a partial model at low resolution. Is there a way let Phenix.refine know the model is not complete and that when a mask is calculated for bulk solvent correction it should take this fact into consideration ? Alternatively, can I use a solvent mask from density modification program in Phenix.refine somehow ? Alternatively, is there a program that will build dummy atoms (zero occupancy) automatically in a map in all peaks above a certain sigma (i.e. atoms just for mask calculation). Thank you in advance, Peter.

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Can simulated annealing remove model bias after MR?
by Francis E Reyes 13 May '10

13 May '10

Just curious.... Thanks F --------------------------------------------- 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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B factors of zero after refinement
by Kyle Dolan 13 May '10

13 May '10

Hello all, I have been performing standard refinement of atomic coordinates and B factors (ADP) in phenix.refine using NCS and bulk solvent correction without anisotropic scaling. The program has been returning a handful of atoms with B factors of zero after refinement, and I'm not sure why. I tried using adp.set_b_iso to reset all B factors before refinement but some still come back down to zero. Has anyone else noticed something similar, or has a suggestion on what to do? Thanks, Kyle Kyle T. Dolan Department of Biochemistry and Molecular Biology The University of Chicago ktd(a)uchicago.edu

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Phenix Ligand Identification error
by Rajan 13 May '10

13 May '10

Dear All Greetings I was searching for a ligand present in the active site of my protein using Ligand Search in "PHENIX" but i stuck in between with an error : A Python error was detected. This may be a problem with the program settings, an error in your data, or a bug; click "OK" to send a bug report to the PHENIX developers. AttributeError : ligand_identification instance has no attribute 'connections' Traceback: File "/home/programs/linux/phenix- 1.6.1-357/cctbx_project/libtbx/thread_utils.py", line 137, in run return_value = self._target(self._args, self._kwargs, self._c) File "/home/programs/linux/phenix-1.6.1-357/cctbx_project/libtbx/runtime_utils.py", line 55, in __call__ result = self.target() File "/home/programs/linux/phenix-1.6.1-357/phenix/phenix/command_line/ligand_identification.py", line 1769, in __call__ identify_ligands = ligand_identification(args=list(self.args), quiet=False) File "/home/programs/linux/phenix-1.6.1-357/phenix/phenix/command_line/ligand_identification.py", line 308, in __init__ ligand_identification.Run(self, params) File "/home/programs/linux/phenix-1.6.1-357/phenix/phenix/command_line/ligand_identification.py", line 1454, in Run return self.connections['STOP '] I am not able to identify the problem? Please let me know if some one can identify the problem, i don't know whether it is a bug or problem in my files. Thanks for your suggestions in advance. Rajan -- ************************************************ Current Address: Rajan Vyas Research Scholar Deptt. of Biotechnology Panjab University Chandigarh, India 160014 Mob. +919417374197 Fax: +91-172-2625254 ************************************************

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Re: [phenixbb] General user proposal deadline May 15, 2010
by Peter Zwart 12 May '10

12 May '10

Dear All, Just a reminder that May 15, 2010 is the deadline for the July-August 2010 Rapid Access Proposal cycle for PX beamtime at the ALS. The BCSB beamlines (5.0.1,5.0.2, 5.0.3, 8.2.1 & 8.2.2) can all be operated remotely and are all equipped with ADSC Q315(R) detectors. Beamlines 8.2.2, 8.2.1 and 5.0.2 are tuneable stations whereas 5.0.1 and 5.0.3 are fixed-wavelength beamlines. Control software for the beamlines features an interface allowing ultra high-throughput screening, automated annotation of diffraction quality and on the fly indexing and collection strategy feedback. The automounters in use on sector 5 support the unipuck and the ALS puck (both commercially available at http://www.crystalpositioningsystems.com). Beamlines 8.2.1 and 8.2.2. support in addition to the uni- and ALS puck the Rigaku system (http://www.rigaku.com/) To submit a proposal, please go to the ALS website link listed below: http://alsusweb.lbl.gov/4DCGI/WEB_GetForm/PXProposalEntry.shtml/Initialize Thank you, Stacey Ortega 510-495-2450

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suggested change to OS X GUI ?
by Mark Saper 12 May '10

12 May '10

Dear Nate, Not a major problem, but would you consider changing the keyboard shortcut for "View all settings..." from command-A to option-command-A? I keep typing command-A to select all which is the usual binding for this key. Thanks, Mark

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May 15, 2010 deadline- User proposal submission for Collaborative Crystallography at BCSB
by Banumathi Sankaran 10 May '10

10 May '10

Dear Users, The deadline for May/June 2010 Collaborative Crystallography proposals will be *May 15, 2010. * ------------------------------------------------------------------------ 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 July/August 2010 allocation period, proposals must be submitted by *May 15, 2010.* The deadline for CC proposals for the time period Sep/October 2010 will be July 15, 2010. Regards, Banumathi Sankaran

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mac os x installation binary files
by xaravich ivan 07 May '10

07 May '10

Hi Phenix users, I am trying to install phenix in my Mac OS X and after getting the .tar file and running install i get this message (screen shot attached) Could anyone help the newbie? Thanks, Ivan

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