September 2009 - phenixbb - phenix-online.org

Re: [phenixbb] question about pick water in autobuild
by Thomas C. Terwilliger 08 Sep '09

08 Sep '09

Hi Qun, With your command you need to add one more keyword to get rid of all the waters: place_waters_in_combine=False I'm sorry that doesn't happen automatically if you say place_waters=False ...I will make that happen in the future. Note however that these waters should not interfere with building...as waters are always deleted prior to building model. I note also that your command does not add new residues; it only adjusts the ones that are there. To build new model add: rebuild_in_place=False All the best, -Tom T >> Hi, >> >> from what you explain, the main issue I see here is that the model building program does not treat water simply as density peaks, and so removes them (waters) if necessary to build a protein chain instead. >> >> Otherwise, it's probably a good idea in general to fill in all unmodeled >> places with some placeholders like water, or probably isolated N atoms would work even better (if I recall correctly). >> >> Pavel. >> >> >> On 9/7/09 6:18 AM, crystallogrphy wrote: >>> Hi, Pavel: >>> The problem here is that autobuild placed waters into the densities where they are the N-terminal residues. Without the waters here, autobuild will build residues, not waters, to decrease R and Rfree with less model bias. Now with water picking, autobuild does not build more residues, just water. >>> I still do not know why 'place_waters=False' cannot work. Tom has not given me the answer yet. >>> On Mon, Sep 7, 2009 at 1:45 AM, Pavel Afonine <PAfonine(a)lbl.gov <mailto:[email protected]>> wrote: >>> Hi, >>> I hope Tom gives you the answer about how to stop water picking in autobuild. >>> From my side, I'm wondering why it bothers you (I'm not saying that not working option is good)? Why don't you consider those waters as a tool for improving your map? You are free to remove any of them them later on. This can be viewed as a prototype of what ARP/wARP does, or other "density growing" techniques... In your case you just temporarily place waters where the model is still absent, and when you build those missing places just consider waters as density peaks (I hope model building programs assume waters as just density peaks and remove waters if they are on the macromolecule's way). On the other hand, model >>> incompleteness may make the map ugly even for relatively well defined places. >>> Pavel. >>> On 9/6/09 7:38 AM, crystallogrphy wrote: >>>> Hi, >>>> I am building a model against a 2.1A data set using >>>> phenix.autobuild. Right now Rfree is about 35%. I do not want to pick water in this stage because I see denisty at N-terminal of my model which need to build more residues. However, the program still picks water even after I say 'place_waters=False'. Does anyone know why? >>>> phenix.autobuild data=exptl_fobs_phases_freeR_flags.mtz >>>> model=AutoBuild_run_4_/overall_best-090905a.pdb >>>> seq_file=../ztb-sd.seq refinement.place_waters=False >>>> refinement.refine_with_ncs=True nproc=2 >>>> ------------------------------------------------------------------------ _______________________________________________ >>>> phenixbb mailing list >>>> phenixbb(a)phenix-online.org <mailto:[email protected]> http://www.phenix-online.org/mailman/listinfo/phenixbb >>

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about kick map generation
by crystallogrphy 04 Sep '09

04 Sep '09

Hi, I am generating a averaged kick maps with the following script. According to the script, there should be both kick map and normal 2fofc maps. However, there is only one map files created. I am not sure it is kick map or routine 2fofc map. Does anyone knows? electron_density_maps { map_format = *xplor map_coefficients_format = *mtz phs suppress = None map { mtz_label_amplitudes = "2FOFCWT" mtz_label_phases = "PH2FOFCWT" likelihood_weighted = True obs_factor = 2 calc_factor = 1 kicked = False 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 = False fill_missing_f_obs_with_weighted_f_model = True } map { mtz_label_amplitudes = "2FOFCWT_kick" mtz_label_phases = "PH2FOFCWT_kick" likelihood_weighted = True obs_factor = 2 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = False } map { mtz_label_amplitudes = "FOFCWT_kick" mtz_label_phases = "PHFOFCWT_kick" likelihood_weighted = True obs_factor = 1 calc_factor = 1 kicked = True fill_missing_f_obs_with_weighted_f_model = False } map { mtz_label_amplitudes = "2FOFCWT_no_fill" mtz_label_phases = "PH2FOFCWT_no_fill" likelihood_weighted = True obs_factor = 2 calc_factor = 1 kicked = False fill_missing_f_obs_with_weighted_f_model = False } map { mtz_label_amplitudes = "FOFCWT_no_fill" mtz_label_phases = "PHFOFCWT_no_fill" likelihood_weighted = True obs_factor = 1 calc_factor = 1 kicked = False fill_missing_f_obs_with_weighted_f_model = False } anomalous_difference_map { mtz_label_amplitudes = "ANOM" mtz_label_phases = "PHANOM" } grid_resolution_factor = 0.25 region = *selection cell atom_selection = None atom_selection_buffer = 3 apply_sigma_scaling = True apply_volume_scaling = False }

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assertion error with autobuild (phenix 1.4.3)
by Jan Stout 04 Sep '09

04 Sep '09

Dear, I am trying to run the Autobuild Wizard to make a iterative-build omit map. I get the following errors after running Autobuild using the input file autobuild.eff generated by the wizard itself. I am working with phenix 1.4.3. Any input will be greatly appreciated. Many thanks, Jan Stout Traceback (most recent call last): File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/command_line/autobuild.py", line 339, in <module> run_autobuild=run_autobuild(args=sys.argv[1:]) File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/wizard_command_line.py", line 598, in __init__ self.RunWizard() File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/wizard_command_line.py", line 973, in RunWizard self.runWizard.run() File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/wizard_command_line.py", line 230, in run self.Wizard.Run(info='script') File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/AutoBaseExtend.py", line 726, in Run ok=self.CollectInputs()# raises AssertionError on failure File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/AutoBaseExtend.py", line 1790, in CollectInputs getattr(self,"finish_"+str(self.application_method))() File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/wizards/AutoBuild.py", line 1074, in finish_AutoBuild_start all_files_ok=self.finish_Build_start() File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/BuildBase.py", line 382, in finish_Build_start all_files_ok=self.Build_finish_up_start() File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/BuildBase.py", line 508, in Build_finish_up_start str(self.Facts['input_data_file'])+"'") File "/usr/local/PHENIX/phenix-1.4.3/phenix-1.4-3/phenix/phenix/autosol/UserMethods.py", line 84, in Error raise AssertionError,self.ErrorLine AssertionError: Sorry, cannot find the input_data_file ''

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question about phenix.refine
by crystallogrphy 03 Sep '09

03 Sep '09

Hi, I want to use phenix to refine a model right after autobuild with the following script: phenix.refine xray_data.file_name=exptl_fobs_phases_freeR_flags.mtz overall_best-090903a.pdb strategy=rigid_body+individual_sites simulated_annealing=true simulated_annealing.start_temperature=8000 sites.rigid_body="chain A" sites.rigid_body="chain B" However, the program says " F-obs: exptl_fobs_phases_freeR_flags.mtz:FP,SIGFP If previously used R-free flags are available run this command again with the name of the file containing the original flags as an additional input. If the structure was never refined before, or if the original R-free flags are unrecoverable, run this command again with the additional definition: refinement.input.xray_data.r_free_flags.generate=True when I use phenix.mtz.dump exptl_fobs_phases_freeR_flags.mtz, it indicates that it has FreeR_flag=1. Can anyone tell me why there is FreeR_flag in my data, while the refinement program does not recognize it? label #valid %valid min max type H 35619 100.00% 0.00 22.00 H: index h,k,l K 35619 100.00% 0.00 45.00 H: index h,k,l L 35619 100.00% -33.00 33.00 H: index h,k,l FP 35619 100.00% 0.00 114.22 F: amplitude SIGFP 35619 100.00% 0.15 6.13 Q: standard deviation PHIM 35619 100.00% 0.00 0.00 P: phase angle in degrees FOMM 35619 100.00% 0.00 0.00 W: weight (of some sort) FreeR_flag 35619 100.00% 0.00 1.00 I: integer FC 35619 100.00% 0.00 0.00 F: amplitude

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target omit map
by Susan Tsutakawa 03 Sep '09

03 Sep '09

I am trying to generate a simulated annealing omit map of a Mg-water cluster in the active site of my protein but when I run the SA omit map, I can only see the Mg when I use the Mgwater cluster as the target pdb. When I was building the model which did not have the metal present (phases solved by MR), I observed this Mg-water cluster in the Fo-Fc maps. Geometry and distance were ideal, etc. Now that I'm at the final stages of refinement, I would like to do a SA omit map as a figure for the paper. However, if I goto the lowest sigma, I only see the Mg. I'm using coot with the weights included to view the SA omit maps. I noticed that there is very little noise at the lowest sigma and so I'm wondering if the 0 sigma is truly 0 sigma and any suggestions on what to do. Thank you in advance. Sincerely, Susan

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reflection file utils : .cif?
by Bryan W. Lepore 03 Sep '09

03 Sep '09

[ phenix 1.4r3 cctbx tag: 2008_12_07_1353 intel-linux-2.6 redhat-e4.7 ] i obtained a recent .cif from the PDB, then run : phenix.reflection_file_converter --mtz=output.mtz test.cif file_name: test.cif file_type: None No reflection data found in input file. .... not sure where to go from here (a clip of the file is below, hope not too much) - i know i can run ccp4:cif2mtz, but are .cif part of phenix.reflection_file_converter? -bryan (sample of test.cif): data_testsf # _diffrn_radiation.id 1 _diffrn_radiation.pdbx_wavelength 1.00600 # _audit.revision_id 1_0 _audit.creation_date 2009-07-07 _audit.update_record 'Initial release' # _symmetry.Int_Tables_number 1 _symmetry.space_group_name_H-M 'P 1' # _cell.length_a 79.6610 _cell.length_b 104.1490 _cell.length_c 154.0250 _cell.angle_alpha 81.9570 _cell.angle_beta 75.9250 _cell.angle_gamma 73.7280 # _reflns.d_resolution_high 2.967 _reflns.d_resolution_low 46.392 _reflns.limit_h_max 26 _reflns.limit_h_min -25 _reflns.limit_k_max 34 _reflns.limit_k_min -34 _reflns.limit_l_max 51 _reflns.limit_l_min 0 _reflns.number_all 93210 _reflns.number_obs 85990 # loop_ _symmetry_equiv.id _symmetry_equiv.pos_as_xyz 1 'X, Y, Z' # loop_ _refln.crystal_id _refln.wavelength_id _refln.scale_group_code _refln.status _refln.index_h _refln.index_k _refln.index_l _refln.F_meas_au _refln.F_meas_sigma_au 1 1 1 o -25 -16 1 218.4 77.9 1 1 1 o -25 -15 1 250.7 87.9 1 1 1 o -25 -15 2 217.9 78.8 (... etc... here is a free set hkl :) 1 1 1 f -25 -7 3 315.6 89.7 (... etc... until the end :) #END OF REFLECTIONS

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Custom Planar Restraints
by cheung＠lmb.uni-muenchen.de 03 Sep '09

03 Sep '09

Hi all - is it possible to specify custom planar restraints in phenix.refine? I'm refining a 3.8A protein-dna complex and although i've set hydrogen bonding restraints between base pairs, they still become very twisted and buckled after refinement. Alan

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question about autobuild
by crystallogrphy 03 Sep '09

03 Sep '09

Hi, I have used phenix.automr followed by phenix.autobuild to build a 264 residue model against my 2.1A resolution data set. The first run of autobuild gives me about 180 residues built. I have adjusted the model according to the denity. The N-terminal of the model has OK density to add more residues to the model. Can phenix.autobuild has some command to just put more residues to the N-terminal of my current model according to the density, so that the cost of CPU time will be much less than rerun the job completely? Thanks!

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Chain id of water is not reading by coot
by Raja Dey 02 Sep '09

02 Sep '09

Dear Friends, I have 7 chains in my pdb file. When I am reading the pdb file in COOT, for some reason the chain id(W) of water is not coming in the list. I clicked on 'draw' and then 'go to atom'. I can see all other chains but not W. I created water in PHENIX Is there any wrong in my pdb? HETATM 7562 O HOH W 542 -9.043 -2.133 -12.633 1.00 34.55 W O HETATM 7563 O HOH W 543 -22.004 8.228 -21.695 1.00 34.55 W O HETATM 7564 O HOH W 544 5.926 38.977 -11.538 1.00 34.55 W O HETATM 7565 O HOH W 545 -31.162 5.813 -31.403 1.00 34.55 W O Raja

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Improving picture quality of ED map in PYMOL
by Raja Dey 02 Sep '09

02 Sep '09

Dear Friends, Sorry, for the of topic question. Does anyone can tell how to improve the quality of a picture showing the electron density map of dna in a complex using PYMOL. I created the figure, but not happy with the quality as it is now. Might be there is a way to improve which I don't know. I want the lines in the mesh to be more sharp and fine. Any suggested program to prepare a publication quality figure to show the ED map would be of great help. Thanking you in advance... Raja

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