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MemoryError in phenix.refine
by Tanner, John J. 05 Sep '11

05 Sep '11

I get the following error at the end of a phenix.refine run. The pdb file is produced, but the mtz file is empty. The resolution is 1.15 A and the cell is CRYST1 84.808 93.803 132.080 90.00 90.00 90.00 P 21 21 21 The version is PHENIX: Python-based Hierarchical ENvironment for Integrated Xtallography Version: 1.7.1 Release tag: 743 Platform: intel-linux-2.6 redhat-e5.6 I've seen this sort of thread on the bb previously. Is there a fix for this, other than using refmac? Thanks. Traceback (most recent call last): File "/linux/src/phenix-1.7.1-743/phenix/phenix/command_line/refine.py", line 11, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/linux/src/phenix-1.7.1-743/phenix/phenix/refinement/command_line.py", line 107, in run map_manger.write_files() File "/linux/src/phenix-1.7.1-743/phenix/phenix/refinement/driver.py", line 1430, in write_files map_coeff_dataset=self.write_mtz_file(), File "/linux/src/phenix-1.7.1-743/phenix/phenix/refinement/driver.py", line 1419, in write_mtz_file params = self.map_params.map_coefficients) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/maps/__init__.py", line 512, in __init__ coeffs = map_coefficients_from_fmodel(fmodel = fmodel, params = mcp) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/maps/__init__.py", line 359, in map_coefficients_from_fmodel fill_mode = "dfmodel") File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/f_model.py", line 1920, in electron_density_map fill_mode = fill_mode) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/map_tools.py", line 137, in __init__ self.fmodel = self.fmodel.fill_missing_f_obs(fill_mode = fill_mode) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/f_model.py", line 1681, in fill_missing_f_obs fmodel=self, fill_mode=fill_mode) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/missing_reflections_handler .py", line 129, in fill_missing_f_obs fmodel = select_by_map_cc(fmodel = fmodel.deep_copy())) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/missing_reflections_handler .py", line 113, in select_by_map_cc update_f_mask = True) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/f_model.py", line 723, in update_xray_structure force_update = force_update_f_mask) File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/masks.py", line 268, in shell_f_masks self.compute_f_mask() File "/linux/src/phenix-1.7.1-743/cctbx_project/mmtbx/masks.py", line 321, in compute_f_mask fm_asu = asu_mask_obj.structure_factors(self.miller_array.indices(),i+1) MemoryError -- John J. Tanner Professor of Chemistry and Biochemistry University of Missouri-Columbia 125 Chemistry Building Columbia, MO 65211 Phone: 573-884-1280 Fax: 573-882-2754 Email: tannerjj(a)missouri.edu http://www.chem.missouri.edu/TannerGroup/tanner.html

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Error on Fedora 15
by Yuri 04 Sep '11

04 Sep '11

I tried the installer and the binary both give the same result. I notice every utility that is essentially a graphics utility (i.e. dataViewer3D, REEL, dataviewer2D) crashes. Any ideas? -- Yuri Pompeu

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Sep 15, 2011 deadline- User proposal submission for Collaborative Crystallography at BCSB
by Banumathi Sankaran 04 Sep '11

04 Sep '11

Dear Users, > > The deadline for Nov/Dec 2011 Collaborative > Crystallography proposals will be *Sep 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 Nov/Dec 2011 allocation period, > proposals must be submitted by *Sep 15, 2011.* > > The deadline for CC proposals for the time period Jan/Feb 2012 will be > Nov 15, 2011. > > Regards, > Banumathi Sankaran >

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Error on Fedora 15
by Yuri 04 Sep '11

04 Sep '11

Hello everyone, I just installed fedora 15 on a machine and tried to get phenix running, Installation seems to have proceeded normally. When I tried opening REEL the program crashes and it gives me the following. error The program 'python' received an X Window System error. This probably reflects a bug in the program. The error was 'BadDrawable (invalid Pixmap or Window parameter)'. (Details: serial 100331 error_code 9 request_code 137 minor_code 8) (Note to programmers: normally, X errors are reported asynchronously; that is, you will receive the error a while after causing it. To debug your program, run it with the --sync command line option to change this behavior. You can then get a meaningful backtrace from your debugger if you break on the gdk_x_error() function.) I know its a problem with my machine because this same version runs great on RHEL5 I also see some funny behavior with COOT...but thats another story Any help is greatly appreciated, I am not sure how to fix this situation. Best, -- Yuri Pompeu

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phenix.refine is renaming experimental phase labels and the purpose of _refine_data.mtz?
by Francis E Reyes 03 Sep '11

03 Sep '11

Hi all When specifying exptl_fobs_phases_freeR_flags_1.mtz (HLAM,HLBM.HLCM,HLDM) as an experimental phase file in phenix.refine via the .def file, these HL coefficients are written to *_refine_data.mtz as HLA,HLB,HLC,HLD. Now forgive me if I'm incorrect but HLA,HLB,HLC,HLD != HLAM,HLBM,HLCM,HLDM ? (where the former should come from phaser_1.mtz and the latter from resolve_1.mtz reflecting the density modification step). Also it's not desirable to create a _refine_data.mtz as it's unclear where the experimental phase labels came from the first place. Suppose I'm doing iterative rounds of MRSAD (with updated models during model building), I may have several AutoSol directories containing MRSAD runs for updated models. How am I going to know where the HL's in *_refine_data.mtz came from? (grepping .def files?) It would be easier if the .def's contained the full paths of the original .mtz files and not a phenix combined data file. I may have my original reflections in one mtz, an R-free set in another, experimental phases in another, etc. F --------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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Problem with R-free assignment
by Jose Arcadio 02 Sep '11

02 Sep '11

Dear phenix.refine community: I am solving a protein structure using experimental phasing. In order to do that I combined two derivative isomorphous datasets into a double SAD experiment (to increase the individual weak anomalous power from each dataset) using SHARP.My resolution is 3.2 A, and the space group is C2221. I managed to build a model using the density-modified phases from SHARP. Then I started refining against one of my derivative datasets because my native dataset is non-isomorphous due to the heavy meal soaking.Then I made two mistakes :( 1. I did not realize at the beginning of my refinement-building rounds that I was refining against the dataset that showed the worst statistics. 2. I was using a dataset with only FP and SIGFP but not DANO and SIGDANO. I used the phases from my SHARP map (also the experimental phase restraints) Now I did a new run of refinement using my best dataset (better statistics) and also including the anomalous data FP, SIGFP, DANO and SIGDANO. Obviously, my R-work and R-free got pretty much better. Nevertheless, the R-free was better than R-work at the beginning of the run, at the end of the refinement R-free and R-work inverted as usually (being R-free worst than R-work) r_work = 0.2582 r_free = 0.2888 . Certainly, there was a mistake with a new assignment of the free set of reflections. Now I am aware that the set of free reflections has to be the same all over the refining procedure. Here are the questions How can I be sure that my R-free is still a safe cross validation of the correctness of my structure? Is it useful to perform a round of simulated annealing in order to erase any wrong information in my model and start the refinement rounds again? Do you have any suggestions? All the best Jose Farias

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model minimzation?
by r n 02 Sep '11

02 Sep '11

Dear all, Is it possible to do force field energy minimization for protein/peptide using Phenix? I am interested in doing energy minimization for different side chain rotamers. Thanks ram

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Zinc-cysteine bond refinement in phenix_refine
by Zhang yu 31 Aug '11

31 Aug '11

Dear all, I have been stuck in the problem for a while. I appreciate any suggestions. I have two zinc binding domain in my 3A structure which are Cys4 type. The geometry is OK for one domain, but it is not refined properly in the other one. The problems during phenix refinement are 1. Zinc is always refined to position ~0.5A off from its correct position 2. The refined bond lengths of four Cys-Zn are all below 2.3 3. Sometimes, distances between SG atoms of nearby cysteines are too close, and coot just connect them as disulfate bond. 4. Sometimes, I get the following message showing that all bond angles are outliers with >8 sigmas, I listed part of the outliers. Top angle outliers (sorted by deviation): atoms ideal model difference deviation (sigma) ---------------------------------------------------------------------------- SG CYS D1204 57.894 104.470 46.576 9.32 ZN ZN D2001 SG CYS D1112 SG CYS D1201 50.842 92.496 41.654 8.33 ZN ZN D2001 SG CYS D1204 SG CYS D1204 126.952 92.496 -34.455 -6.89 ZN ZN D2001 SG CYS D1201 SG CYS D1201 52.183 86.105 33.922 6.78 ZN ZN D2001 SG CYS D1112 SG CYS D1194 152.275 119.729 -32.546 -6.51 ZN ZN D2001 SG CYS D1112 SG CYS D1112 89.273 119.729 30.456 6.09 ZN ZN D2001 SG CYS D1194 I also post my metal.edit file for refinement refinement.geometry_restraints.edits { bond { action = *add atom_selection_1 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_2 = name SG and chain D and resname CYS and resseq 1201 distance_ideal = 2.310000 sigma = 0.100 } } refinement.geometry_restraints.edits { bond { action = *add atom_selection_1 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_2 = name SG and chain D and resname CYS and resseq 1194 distance_ideal = 2.310000 sigma = 0.100 } } refinement.geometry_restraints.edits { bond { action = *add atom_selection_1 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_2 = name SG and chain D and resname CYS and resseq 1112 distance_ideal = 2.310000 sigma = 0.100 } } refinement.geometry_restraints.edits { bond { action = *add atom_selection_1 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_2 = name SG and chain D and resname CYS and resseq 1204 distance_ideal = 2.310000 sigma = 0.100 } } refinement.geometry_restraints.edits { angle { action = *add atom_selection_1 = name SG and chain D and resname CYS and resseq 1194 atom_selection_2 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_3 = name SG and chain D and resname CYS and resseq 1201 angle_ideal = 112.172178 sigma = 5 } } refinement.geometry_restraints.edits { angle { action = *add atom_selection_1 = name SG and chain D and resname CYS and resseq 1112 atom_selection_2 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_3 = name SG and chain D and resname CYS and resseq 1201 angle_ideal = 87.092184 sigma = 5 } } refinement.geometry_restraints.edits { angle { action = *add atom_selection_1 = name SG and chain D and resname CYS and resseq 1112 atom_selection_2 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_3 = name SG and chain D and resname CYS and resseq 1194 angle_ideal = 118.116518 sigma = 5 } } refinement.geometry_restraints.edits { angle { action = *add atom_selection_1 = name SG and chain D and resname CYS and resseq 1204 atom_selection_2 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_3 = name SG and chain D and resname CYS and resseq 1201 angle_ideal = 91.677138 sigma = 5 } } refinement.geometry_restraints.edits { angle { action = *add atom_selection_1 = name SG and chain D and resname CYS and resseq 1204 atom_selection_2 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_3 = name SG and chain D and resname CYS and resseq 1194 angle_ideal = 130.829256 sigma = 5 } } refinement.geometry_restraints.edits { angle { action = *add atom_selection_1 = name SG and chain D and resname CYS and resseq 1204 atom_selection_2 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_3 = name SG and chain D and resname CYS and resseq 1112 angle_ideal = 104.886672 sigma = 5 } } Questions, 1. Why the ideal bond angle are different in the metal.edit file and final model ? How does phenix determine the ideal bond_angle? For example, in the metal.edit file atom_selection_1 = name SG and chain D and resname CYS and resseq 1204 atom_selection_2 = name ZN and chain D and resname ZN and resseq 2001 atom_selection_3 = name SG and chain D and resname CYS and resseq 1112 The angle_ideal = 104.886672 But in the final model atoms ideal model difference deviation (sigma) ---------------------------------------------------------------------------- SG CYS D1204 57.894 104.470 46.576 9.32 ZN ZN D2001 SG CYS D1112 2. Do I need to put the following LINK in the pdb header to run refinement? LINK ZN ZN D2001 SG CYS D1201 1555 1555 2.34 LINK ZN ZN D2001 SG CYS D1112 1555 1555 2.33 LINK ZN ZN D2001 SG CYS D1194 1555 1555 2.38 LINK ZN ZN D2001 SG CYS D1204 1555 1555 2.37 3. After phenix refinement, the output pdb doesn't contain these LINK lines no matter what the inpout pdb is. Does phenix_refine use these restrains of LINK lines? Thanks. Yu Zhang Postdoc fellow Rutgers University

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phenix utility for cif->pdb?
by Francis E Reyes 29 Aug '11

29 Aug '11

I need to check a monomer library definition. Is there a phenix utility that'll make cif -> pdb easily? Thanks! F --------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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Parallelization for optimization of wxu/wxc?
by Schubert, Carsten [JRDUS] 28 Aug '11

28 Aug '11

Hi, I was wondering if the optimization of the xyz and adp target weight could be parallelized and take advantage of multi-cpu systems? On the project I am working on now, the refinement time increased ~5.4 fold when with active optimization of these weights. Are there any plans for that in the works? Cheers, Carsten

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