- phenixbb - phenix-online.org

phenix.multi_crystal_average with twinned data
by Mary Fitzgerald 11 Mar '09

11 Mar '09

I started running this function and then realized that I probably need to do something to take the perfect twinning into account. I'm not sure of the best way to do this. I believe the map coefficients output by a run phenix.refine should be detwinned as I give a twin law when running phenix.refine. Should I detwin the mtz containing the data and then use those files for the multi crystal averaging? Is there a way to output detwinned data mtz files in phenix or do I need to use another program? Also, I have two ncs copies in the ASU. There's a region of density in both ncs copies that I'm trying to improve the maps for with the multi crystal averaging. I don't have anything built in the region yet. Is there a way to use the NCS and multi crystal averaging at the same time without any pdb coordinates in that region? Even with my goof up about the twinning, the eff script I created appeared to run without problems. Thanks, Mary X. Fitzgerald Postdoctoral Associate Arnold Lab

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March 15, 2009 deadline- User proposal submission for Collaborative Crystallography at BCSB
by Banumathi Sankaran 10 Mar '09

10 Mar '09

Dear Users, Deadline for May/June 2009 proposals will be March 15, 2009. Through the Collaborative Crystallography Pilot Program (CC) at the Advanced Light Source, scientists can send protein crystals to Berkeley Center for Structural Biology (BCSB) staff researchers for data collection and analysis. The CC Pilot 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. Thumbnail Description: ====================== The Collaborative Crystallography program will be piloted on beamlines 5.0.1 and 5.0.2 for one year; if successful it will be implemented on a permanent basis. CC proposals will go through the regular 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 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 submit a proposal, go to: http://www-als.lbl.gov/als/quickguide/independinvest.html Click on "protein crystallography" to begin proposal. For question 3 select "Collaborative PX 501/502." For question 9, please describe a specific research project with a clear end point. In order to request CC time for May/June 2009 allocation period, proposals must be submitted by March 15, 2009. The deadline for CC proposals for the time period July/August 2009 will be May 15, 2009. Regards, Banumathi Sankaran

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ADP group definitions
by Roeland Boer 09 Mar '09

09 Mar '09

Dear all, I have a question regarding the definition of the ADP groups. I'm refining a structure using a different isotropic B for each domain, while applying TLS for some mobile domains (I'm also using NCS restraints for all equivalent domains). In the refinement log file, however, the isotropic B of the domains refined with TLS, as reported in the "TLS refinement" section, is equal to the B of the starting model in all refinement macro cycles. It seems, therefore, that the isoB for the TLS groups in not refined, although I've included these domains in the .adp.group definitions (the log file actually confirms that there are 7 adp groups). Is it possible to refine TLS and isotropic B's on the same part of a model? I include the input file below. Thanks for any suggestions, Roeland Boer. refinement.input.xray_data.labels=F refinement.refine.strategy=tls+individual_sites+group_adp refinement.refine.adp.tls="chain A and resid 4:132" refinement.refine.adp.tls="chain B and resid 4:132" refinement.refine.adp.tls="chain C and resid 4:132" refinement.refine.adp.tls="chain X and resid 4:132" refinement.refine.adp.tls="chain Y and resid 4:132" refinement.refine.adp.tls="chain Z and resid 4:132" refinement.refine.adp.one_adp_group_per_residue=False refinement.refine.adp.group="resid 133:203" refinement.refine.adp.group="chain A and resid 4:132" refinement.refine.adp.group="chain B and resid 4:132" refinement.refine.adp.group="chain C and resid 4:132" refinement.refine.adp.group="chain X and resid 4:132" refinement.refine.adp.group="chain Y and resid 4:132" refinement.refine.adp.group="chain Z and resid 4:132" refinement.main.number_of_macro_cycles=4 refinement.input.xray_data.low_resolution=20.0 refinement.input.xray_data.high_resolution=3.4 refinement.main.ncs = True refinement.ncs.find_automatically = False refinement.ncs.restraint_group { reference = chain A and resid 133:203 selection = chain B and resid 133:203 selection = chain C and resid 133:203 selection = chain X and resid 133:203 selection = chain Y and resid 133:203 selection = chain Z and resid 133:203 } refinement.ncs.restraint_group { reference = chain B and resid 4:132 selection = chain A and resid 4:132 selection = chain C and resid 4:132 selection = chain X and resid 4:132 selection = chain Y and resid 4:132 selection = chain Z and resid 4:132 } refinement.output.prefix=test

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RuntimeError: Not enough memory for cubicles:
by Gino Cingolani 09 Mar '09

09 Mar '09

Dear Phenix community, I am still having problems to refine a large unit cell (~13,500 residues/asymmetric unit). The refinement goes well but at the very last cycle, immediately prior to outputting the refined model, phenix stops with the following error message: $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ========== residual map mFobs-DFmodel: highest peaks and deepst holes ========= ----------peaks---------- Traceback (most recent call last): File "/usr/local/phenix-1.4-3/phenix/phenix/command_line/refine.py", line 9, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/command_line.py", line 89, in run call_back_after_monitor_collect=call_back_after_monitor_collect) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/driver.py", line 1098, in run call_back_after_monitor_collect = call_back_after_monitor_collect) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/strategies.py", line 710, in refinement_machine fmodels=fmodels, model=model, log=log) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/strategies.py", line 738, in highest_peaks_and_deepest_holes_in_residual_map log = log) File "/usr/local/phenix-1.4-3/mmtbx/find_peaks.py", line 212, in show_highest_peaks_and_deepest_holes log = log) File "/usr/local/phenix-1.4-3/mmtbx/find_peaks.py", line 117, in __init__ map = fft_map_data).all(max_clusters = max_number_of_peaks) File "/usr/local/phenix-1.4-3/cctbx/maptbx/__init__.py", line 196, in peak_search max_clusters=parameters.max_clusters()) File "/usr/local/phenix-1.4-3/cctbx/maptbx/__init__.py", line 303, in __init__ general_positions_only=self._general_positions_only) File "/usr/local/phenix-1.4-3/cctbx/crystal/__init__.py", line 479, in site_cluster_analysis cubicle_epsilon=cubicle_epsilon) RuntimeError: Not enough memory for cubicles: This may be due to unreasonable parameters: cubicle_edge=0.7 space_span=(293.298,92.903,214.527) n_cubicles=(419,133,307) max_number_of_bytes=1724676096 Traceback (most recent call last): File "/usr/local/phenix-1.4-3/phenix/phenix/command_line/refine.py", line 9, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/command_line.py", line 89, in run call_back_after_monitor_collect=call_back_after_monitor_collect) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/driver.py", line 1098, in run call_back_after_monitor_collect = call_back_after_monitor_collect) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/strategies.py", line 710, in refinement_machine fmodels=fmodels, model=model, log=log) File "/usr/local/phenix-1.4-3/phenix/phenix/refinement/strategies.py", line 738, in highest_peaks_and_deepest_holes_in_residual_map log = log) File "/usr/local/phenix-1.4-3/mmtbx/find_peaks.py", line 212, in show_highest_peaks_and_deepest_holes log = log) File "/usr/local/phenix-1.4-3/mmtbx/find_peaks.py", line 117, in __init__ map = fft_map_data).all(max_clusters = max_number_of_peaks) File "/usr/local/phenix-1.4-3/cctbx/maptbx/__init__.py", line 196, in peak_search max_clusters=parameters.max_clusters()) File "/usr/local/phenix-1.4-3/cctbx/maptbx/__init__.py", line 303, in __init__ general_positions_only=self._general_positions_only) File "/usr/local/phenix-1.4-3/cctbx/crystal/__init__.py", line 479, in site_cluster_analysis cubicle_epsilon=cubicle_epsilon) RuntimeError: Not enough memory for cubicles: This may be due to unreasonable parameters: cubicle_edge=0.7 space_span=(293.298,92.903,214.527) n_cubicles=(419,133,307) max_number_of_bytes=1724676096 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Following the various suggestions received after my previous email (~2 weeks ago), I have tried the following: --> Using phenix 1.4-3, which gave exactly the same problem as phenix 1.3 --> Using MACRO_CYCLE=0 before refinement to see if phenix can write out such a large asymmetric unit, and that works. Phenix does write out the model at a starting Rfree ~35.5%. --> Removing ordered_solvent=true Right now the refinement scheme I am using is as follows: phenix.refine XX.mtz model.pdb simulated_annealing=true elbow.XX_pdb.cif strategy=individual_sites+group_adp+tls tls_group_selections.params main.number_of_macro_cycles=5 main.ncs=true refinement.ncs.excessive_distance_limit=None refinement.pdb_interpretation.clash_guard.nonbonded_distance_threshold=No Once again, the refinement proceeds smoothly for 2-3 days; the Rfree drops nearly 3 points, and right at the very end, the programs stops without outputting a refined model. Does anybody have any idea what's going on? Thanks, Gino *********************************************************** Gino Cingolani, Ph.D. Assistant Professor Dept. of Biochemistry and Molecular Biology SUNY Upstate Medical University 750 E. Adams Street, Syracuse, NY, 13210 Tel. (315) 464 8744 Fax. (315) 464 8750 Email: cingolag(a)upstate.edu *********************************************************** "Nati non foste per viver come bruti, ma per seguir virtute e conoscenza" ("You were not born to live like brutes, but to follow virtue and knowledge") Dante, The Divine Comedy (Inferno, XXVI, vv. 119-120)

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installation : cctbx or cci apps
by Bryan W. Lepore 09 Mar '09

09 Mar '09

i hope this is a "yes" or "no" question : i just got the latest phenix and the latest cci_apps running together. is the latest cctbx necessary? -bryan

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Restraints on water molecules
by Engin Ozkan 09 Mar '09

09 Mar '09

Are restraints on water molecules overwritten on successive cycles of refinement where ordered solvent is on? I seem to lose my distance restraints between specific waters and metal, unless I name my water molecules something else (and supply phenix with a cif for that name which is identical to water inside). The distance restraints also seem to be in effect for all cycles if ordered_solvent is off. I am also trying to make sure water numbers don't change during solvent picking/deleting. Engin

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PDF slides: introduction to refinement, phenix.refine and why automation is important (PHENIX)
by Pavel Afonine 09 Mar '09

09 Mar '09

Dear PHENIX community: I would like to draw your attention to these two PDF files with the slides that I recently made for a PHENIX workshop (workshop on Neutron crystallography, March 5-6, Japan). The first file (69 of very dense slides) makes a general introduction to crystallographic structure refinement (certainly biased towards how things are done in phenix.refine), plus some introduction to phenix.refine functionality. The second PDF file talks about PHENIX and "quick validation" with the strong accent of why automation is important. In general, I don't like and normally don't do such advertisements, but in this case I believe I can make an exception since I spent too much "of my software development" time on making these slides and they might be instructive for (new) PHENIX users. The links are (the first two!): http://www.phenix-online.org/presentations/neutron_japan_2009/ Thanks, Pavel. PS> Two slides in the first file are borrowed from Sasha Urzhumtsev, and 2-3 slides are borrowed from Paul Adams (second file).

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Re: [phenixbb] phenixbb Digest, Vol 40, Issue 7
by Pascal Egea 08 Mar '09

08 Mar '09

Pavel and Paul, this is really awesome.Thanks a lot. Pascal Egea UCSF Department of Biochemistry and Biophysics Laboratory of Robert Stroud On Sun, Mar 8, 2009 at 1:00 PM, <phenixbb-request(a)phenix-online.org> wrote: > Send phenixbb mailing list submissions to > phenixbb(a)phenix-online.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.phenix-online.org/mailman/listinfo/phenixbb > or, via email, send a message with subject or body 'help' to > phenixbb-request(a)phenix-online.org > > You can reach the person managing the list at > phenixbb-owner(a)phenix-online.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of phenixbb digest..." > > > Today's Topics: > > 1. PDF slides: introduction to refinement, phenix.refine and why > automation is important (PHENIX) (Pavel Afonine) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 07 Mar 2009 23:41:35 -0800 > From: Pavel Afonine <PAfonine(a)lbl.gov> > Subject: [phenixbb] PDF slides: introduction to refinement, > phenix.refine and why automation is important (PHENIX) > To: phenixbb(a)phenix-online.org > Message-ID: <49B376AF.1020803(a)lbl.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Dear PHENIX community: > > I would like to draw your attention to these two PDF files with the > slides that I recently made for a PHENIX workshop (workshop on Neutron > crystallography, March 5-6, Japan). > > The first file (69 of very dense slides) makes a general introduction to > crystallographic structure refinement (certainly biased towards how > things are done in phenix.refine), plus some introduction to > phenix.refine functionality. > > The second PDF file talks about PHENIX and "quick validation" with the > strong accent of why automation is important. > > In general, I don't like and normally don't do such advertisements, but > in this case I believe I can make an exception since I spent too much > "of my software development" time on making these slides and they might > be instructive for (new) PHENIX users. > > The links are (the first two!): > > http://www.phenix-online.org/presentations/neutron_japan_2009/ > > Thanks, > Pavel. > > PS> Two slides in the first file are borrowed from Sasha Urzhumtsev, and > 2-3 slides are borrowed from Paul Adams (second file). > > > > > ------------------------------ > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb > > > End of phenixbb Digest, Vol 40, Issue 7 > *************************************** >

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Re: [phenixbb] refinement using a multiprocessor machine or on a cluster
by Pavel Afonine 07 Mar '09

07 Mar '09

Hi Gino, phenix.refine does not use any advantage of multiple available CPUs. Sorry. Pavel. On 3/4/09 11:26 AM, Gino Cingolani wrote: > Dear Phenix community, > > I was wondering if it is possible to run a refinement job on multiple > processor. The refinement of my 13,000 asymmetric unit takes about 2 > days. It could be greatly speeded up by taking advantage of the 4 CPUs > in my PC. The phenix manual suggest to use > nproc=3 > to run using a multiprocessor machine or on a cluster. > But this applies only to LigandFit and AutoBuild Wizards. > What about simple refinement? > > Thanks in advance, > > Gino > >

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fwd: TLS without isotropic adp refinement
by Nathaniel Echols 07 Mar '09

07 Mar '09

(I think the server must have a lag time between adding a new email address and accepting posts from it. . .) > From: Roeland Boer <rbocri(a)ibmb.csic.es> > Date: March 5, 2009 5:29:19 AM PST > To: phenixbb(a)phenix-online.org > Subject: TLS without isotropic adp refinement > > Dear all, > > I'm trying to refine a structure using TLS on some of the domains > without refining the isotropic B factors of the atoms of the full > structure. I haven't been able to do this: the isotropic B factors > seem to be refined per residue when I include TLS. If I don't use > TLS, the B factors are not refined. I've looked around in the > archives and browsed the manual without luck. Any suggestions would > be highly appreciated. I include the parameter file I've used. Quoting Pavel (since he's teaching a workshop): "phenix.refine always writes out the total B-factors and not split them. The total B-factor in phenix.refine is defined as: Utotal = Utls + Ulocal + Ucryst." So the atomic B-factors in your structure are not being refined individually, but they change anyway because the contribution of the TLS refinement is included. -Nat > > Kind regards, > Roeland Boer. > > > ++++++++++++++ Parameters ++++++++++++++++ > > refinement.main.number_of_macro_cycles=4 > refinement.main.ncs = True > refinement.input.xray_data { > labels=F > low_resolution=20.0 > high_resolution=3.6 > } > refinement.refine { > strategy=tls+individual_sites > adp { > tls="chain A and (resid 4:132 or resid 301)" > tls="chain B and (resid 4:132 or resid 301)" > tls="chain C and (resid 4:132 or resid 301)" > tls="chain X and (resid 4:132 or resid 301)" > tls="chain Y and (resid 4:132 or resid 301)" > tls="chain Z and (resid 4:132 or resid 301)" > } > } > refinement.ncs { > find_automatically = False > restraint_group { > reference = chain A and resid 133:203 > selection = chain B and resid 133:203 > selection = chain C and resid 133:203 > selection = chain X and resid 133:203 > selection = chain Y and resid 133:203 > selection = chain Z and resid 133:203 > } > restraint_group { > reference = chain B and (resid 4:132 or resid 301) > selection = chain A and (resid 4:132 or resid 301) > selection = chain C and (resid 4:132 or resid 301) > selection = chain X and (resid 4:132 or resid 301) > selection = chain Y and (resid 4:132 or resid 301) > selection = chain Z and (resid 4:132 or resid 301) > } > } > refinement.output.prefix=3.6-tlsnter-indsite-inputb-autowght-ncs > -------------------- Parameters -------------------------- > > ------------------- Nathaniel Echols Lawrence Berkeley Lab 510-486-5136 NEchols(a)lbl.gov

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