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Re: [phenixbb] Please help with neutron composite SA-omit
by Pavel Afonine 03 Mar '09

03 Mar '09

Hi Anna, a "kick map" is computed as following: we create a large ensemble of structures (~500 structures) that are all randomly shaken. The shake amount (rmsd distortion introduced to coordinates) varies from 0 to 1.0A. Then for each structure the map is computed (mFo-DFc or 2mFo-DFc or any other requested by the user). And finally, all maps are averaged out to produce one "averaged kick map". Obviously, such map is supposed to have less or no bias, less noise, and potentially can clear up some initially bad densities. The is currently no paper published about this method; we are preparing the manuscript. There are scattered references and uses of AK maps, mostly by Dusan Turk (he originally implemented it in his program MAIN). Documentation is not yet updated, this is true. Sorry. In phenix.refine GUI you can just check the corresponding box to compute a kick map (under map menu). In command line version you need to supply a parameter file that will define such map: refinement.electron_density_maps { map { mtz_label_amplitudes = 2FOFCWT mtz_label_phases = PH2FOFCWT likelihood_weighted = True obs_factor = 2 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = True } map { mtz_label_amplitudes = FOFCWT mtz_label_phases = PHFOFCWT likelihood_weighted = True obs_factor = 1 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = True } } I was recently trying this with neutron maps and the maps are significantly better (computed with AK approach). Please use the latest version of CCI Apps for this. Let me know if you have any questions or problems. Pavel. On 2/24/09 7:58 AM, Anna Gardberg wrote: > Hi, Pavel. > > I'm not trying to bring up features, exactly, but rather trying to get > an unbiased, quantitative measure of the the deuterium atoms' nuclear > density. The idea is to compare the visibility of hydrogen or > deuterium atoms with x-ray and neutron diffraction, correlating this > parameter (perhaps in the form of OMIT density) to others. > > I have only briefly toyed with kick-maps, but the lack of > documentation (http://phenix-online.org/documentation/refinement.htm > doesn't say much about how best to use them) made it frustrating. Can > you recommend an article about kick maps? Or some suggestions on how > to best use this feature, please? > > > -Anna > > On Mon, Feb 23, 2009 at 11:46 PM, Pavel Afonine <PAfonine(a)lbl.gov> wrote: > >> Hi Anna, >> >> you can ask phenix.refine produce "kick maps" that are supposed to be less >> biased, contain less noise and, if you are lucky, might bring some more >> features (that were buried in noise before). >> >> Let me know if you have any questions. >> >> Pavel. >> >> >> On 2/23/09 11:40 AM, Anna Gardberg wrote: >> >>> Hello. >>> >>> I am attempting to create an SA-omit composite map with neutron >>> scatterers. >>> >>> Unfortunately, >>> >>> phenix.autobuild data= "neutron.mtz" model="neutron_004.pdb" >>> composite_omit_type=sa_omit scattering_table=neutron >>> >>> results in an error: >>> >>> "Sorry, unknown file or keyword: scattering_table=neutron >>> Possibilities... (use 'phenix.autobuild --help all' to get full help): >>> general.resolve_pattern_command_list=neutron >>> density_modification.use_resolve_pattern=neutron >>> decision_making.semi_acceptable_r=neutron >>> decision_making.acceptable_r=neutron >>> multiple_models.multiple_models_starting_resolution=neutron >>> " >>> >>> Can someone here help, please? >>> >>> (For what it's worth: I'd use nCNS, but while CNS 1.21 (precompiled >>> binaries) works on my computer, CNS 1.1 version seems to compile, it >>> will not run. When I apply the nCNS patch to CNS 1.1, again it seems >>> to compile, but will not run. ) >>> >>> Regards, >>> Anna Gardberg >>> _______________________________________________ >>> phenixbb mailing list >>> phenixbb(a)phenix-online.org >>> http://www.phenix-online.org/mailman/listinfo/phenixbb >>> >>>

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AutoBuild after resolve
by Mo Wong 28 Feb '09

28 Feb '09

Hi all, Can someone tell me where in the AutoBuild GUI I can set "phases_from_resolve"? I've looked for it in the "set variable" section, but it's not listed. Thanks!

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rfree flag fractions
by Yusuf Akhter 28 Feb '09

28 Feb '09

Hi Everybody! I am using phenix version 1.3b for refining a structure at 3 A resolution and total number of total reflections are 12680. I have seen a provision in phenix to change the default maximal number of test flags to be generated and the fraction with this command line xray_data.r_free_flags.fraction=0.05 xray_data.r_free_flags.max_free=500 My queries are 1)when should somebody use this utility ?? 2)what is minimum number of Rfree flags one should use on this resolution and this total number of reflections?? Any kind of suggestions will be appreciated. Cheers! Yusuf

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RuntimeError: Not enough memory for cubicles:
by Gino Cingolani 26 Feb '09

26 Feb '09

Hi, I'm refining a huge structure with ~13,000 residues in the asymmetric unit. I started a massive job with the following inputs: phenix.refine data.mtz model.pdb ordered_solvent=true strategy=individual_sites+group_adp+tls tls_group_selections.params main.ncs=true main.number_of_macro_cycles=10 After >24 h the Rfree had dropped from 45% to 33%, but at the very end, just before outputting the refined pdb model, Phenix died with the following error message: ############################################################ Hello all========== residual map mFobs-DFmodel: highest peaks and deepst holes ========= ----------peaks---------- Traceback (most recent call last): File "/usr/local/phenix-1.3-final/phenix/phenix/command_line/refine.py", line 5, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/usr/local/phenix-1.3-final/phenix/phenix/refinement/command_line.py", line 89, in run call_back_after_monitor_collect=call_back_after_monitor_collect) File "/usr/local/phenix-1.3-final/phenix/phenix/refinement/driver.py", line 1081, in run call_back_after_monitor_collect = call_back_after_monitor_collect) File "/usr/local/phenix-1.3-final/phenix/phenix/refinement/strategies.py", line 724, in refinement_machine fmodels=fmodels, model=model, log=log) File "/usr/local/phenix-1.3-final/phenix/phenix/refinement/strategies.py", line 752, in highest_peaks_and_deepest_holes_in_residual_map log = log) File "/usr/local/phenix-1.3-final/mmtbx/mmtbx/find_peaks.py", line 210, in show_highest_peaks_and_deepest_holes log = log) File "/usr/local/phenix-1.3-final/mmtbx/mmtbx/find_peaks.py", line 117, in __init__ map = fft_map_data).all(max_clusters = max_number_of_peaks) File "/usr/local/phenix-1.3-final/cctbx/cctbx/maptbx/__init__.py", line 196, in peak_search max_clusters=parameters.max_clusters()) File "/usr/local/phenix-1.3-final/cctbx/cctbx/maptbx/__init__.py", line 303, in __init__ general_positions_only=self._general_positions_only) File "/usr/local/phenix-1.3-final/cctbx/cctbx/crystal/__init__.py", line 477, 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 ###################################################### Any suggestion on what to do? As invididual refinement modules (e.g. regular rigid body refinemnet, SA, energy minimization, TLS, etc) run OK, is the problem coming from the "ordered_solvent=true" command? Thanks in advance! Gino Cingolani, Ph.D. *********************************************************** 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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Failed to carry out AutoBuild_parallel_omit
by Jhon Thomas 26 Feb '09

26 Feb '09

Hello all There is a problem with running phenix.autobuild. Failed to carry out AutoBuild_parallel_omit: child process stderr output: command: 'csh /home/thomas/phenix_omitmap/AutoBuild_run_1_/TEMP0/RUN_FILE_1' Badly placed ()'s. What could be solution. Thanks Thomas

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resolve.phenix and helices_strands_only
by Mo Wong 25 Feb '09

25 Feb '09

Hi all, I'm sure I've done this before, but could some please let me know/remind me what the correct syntax is for including "helices_strands_only=True" in a resolve script like the one below? phenix.resolve<<EOD hklin solve.mtz labin FP=FP SIGFP=SIGFP PHIB=PHIB FOM=FOM HLA=HLA HLB=HLB HLC=HLC HLD=HLD solvent_content 0.43 database 5 EOD Thanks!

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Select atoms by B-factors?
by Oliver Clarke 24 Feb '09

24 Feb '09

Hi, I'm currently refining a structure at 1.6A. Substantial portions of the structure are very well ordered, with B-factors < 15. I'd like to refine these well ordered regions using anisotropic thermal parameters, while keeping everything else isotropic. However, in doing so, the atom selections tend to become quite convoluted. Is there any way to select all atoms which initially have an isotropic B less than a certain cuttoff value? That way one could (after isotropic B-factor refinement) select the most ordered regions of the structure for anisotropic refinement. Cheers, Oliver Clarke

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links and REMARK 3 record in the final PDB
by Pascal Egea 23 Feb '09

23 Feb '09

Dear All, I apologize if this question has already been answered. I am refining a structure of a glycosylated-enzyme and I understood the way to define all the links (N-glycosylation to the ASN and beta-glycosidic bonds between the NAG units) and refinement is complete and everything is good. All the links I included in my cif_link definition file where taken into account and dealt with by Phenix (the .def and .geo files are fine). Is it normal however that in the resulting refined PDB file, no such links are written by PHENIX under the REMARK 3 record ? Same thing for the 5 disulfide bonds present in the protein. Thanks in advance for the clarification. Pascal Egea University of California San Francisco Department of Biochemistry and Biophysics Laboratory of Robert Stroud

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Please help with neutron composite SA-omit
by Anna Gardberg 23 Feb '09

23 Feb '09

Hello. I am attempting to create an SA-omit composite map with neutron scatterers. Unfortunately, phenix.autobuild data= "neutron.mtz" model="neutron_004.pdb" composite_omit_type=sa_omit scattering_table=neutron results in an error: "Sorry, unknown file or keyword: scattering_table=neutron Possibilities... (use 'phenix.autobuild --help all' to get full help): general.resolve_pattern_command_list=neutron density_modification.use_resolve_pattern=neutron decision_making.semi_acceptable_r=neutron decision_making.acceptable_r=neutron multiple_models.multiple_models_starting_resolution=neutron " Can someone here help, please? (For what it's worth: I'd use nCNS, but while CNS 1.21 (precompiled binaries) works on my computer, CNS 1.1 version seems to compile, it will not run. When I apply the nCNS patch to CNS 1.1, again it seems to compile, but will not run. ) Regards, Anna Gardberg

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Re: [phenixbb] Please help with neutron composite SA-omit
by Thomas C. Terwilliger 23 Feb '09

23 Feb '09

Hi again Anna, Can you possibly try this syntax for the "refine.eff" file: refinement{ main {scattering_table=neutron} } and then say phenix.autobuild <your usual parameters> refine_eff_file=refine.eff That should do it! All the best, -Tom T > Hello. > > I am attempting to create an SA-omit composite map with neutron > scatterers. > > Unfortunately, > > phenix.autobuild data= "neutron.mtz" model="neutron_004.pdb" > composite_omit_type=sa_omit scattering_table=neutron > > results in an error: > > "Sorry, unknown file or keyword: scattering_table=neutron > Possibilities... (use 'phenix.autobuild --help all' to get full help): > general.resolve_pattern_command_list=neutron > density_modification.use_resolve_pattern=neutron > decision_making.semi_acceptable_r=neutron > decision_making.acceptable_r=neutron > multiple_models.multiple_models_starting_resolution=neutron > " > > Can someone here help, please? > > (For what it's worth: I'd use nCNS, but while CNS 1.21 (precompiled binaries) works on my computer, CNS 1.1 version seems to compile, it will not run. When I apply the nCNS patch to CNS 1.1, again it seems to compile, but will not run. ) > > Regards, > Anna Gardberg > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb >

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