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multiple model refinement
by chene＠umbi.umd.edu 12 Feb '10

12 Feb '10

Hi, PHENIX users, Does anyone know if multiple model refinement is implemented in the latest version? I am using version 1.3. It was not implemented yet in that version. Thanks Chen Chen Chen, PhD, Research Associate Center for Advanced Research in Biotechnology (CARB), University of Maryland Biotechnology Institute (UMBI), 9600 Gudelsky Drive, Rockville, MD 20850 240-314-6122

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iMosflm .mtz
by anon 11 Feb '10

11 Feb '10

Hi, i was under the impression Phenix (AutoSol) could handle .mtz files from iMosflm, however when i input the .mtz file into AutoSol, no labels appears in the pull-down menu, and pressing Run results in a dialogue box appearing stating you must select a column label for the reflection file, if no labels are present it may not be a valid format. If i input the iMosflm .mtz file into phenix.reflection_file_editor, and copy over the I, SIGI, M_ISYM columns, i get the following error; A Python error was detected. This is probably a bug; click "OK" to send a bug report to the PHENIX developers. TypeError : not all arguments converted during string formatting Traceback (most recent call last): File "/usr/local/phenix-1.6-289/phenix/wxGUI2/MainWindow.py", line 880, in OnRun self.run() File "/usr/local/phenix-1.6-289/phenix/wxGUI2/Programs/ HKLTools.py", line 81, in run symmetry_callback=None) # TODO File "/usr/local/phenix-1.6-289/cctbx_project/iotbx/ reflection_file_editor.py", line 358, in __init__ "related reflections are not identical.)" % array_name) TypeError: not all arguments converted during string formatting When i use the scaled .mtz file produced by scala, AutoSol works fine. Just wondering what's going on! Also, how do you delete individual Jobs in the Job History window (ie jobs that have failed or you no longer want to keep etc) Thanks for the help

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phenix.refine frozen
by Roberto Steiner 11 Feb '10

11 Feb '10

Hi there, I would appreciate some feedback on the following: I am playing around with phenix.refine which comes with Phenix distro 1.6-289 for Mac-Intel. When running a normal refinement job (ind site + grouped ADPs + ncs+TorsionSimulatedAnnealing) phenix.refine gets stuck after bulk solvent modelling and scaling. The last things I see in the log page are: ====================== bulk solvent modeling and scaling ====================== |--(resolution: 3.50 - 58.55 A; n_refl. = 55140)------------------------------| | | | r_work= 0.2687 r_free= 0.2800 ksol= 0.38 Bsol= 10.09 scale= 1.148 | | | | overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):| | (-2.67,-2.67,5.34,0.00,0.00,-0.00); trace/3= 0.00 | | | | maximum likelihood estimate for coordinate error: 0.41 A | | x-ray target function (ml) for work reflections: 7.216427 | | -----------------------------------------------------------------------------| ========================== Target weights: x-ray data ========================= and that's it. For completeness, I must report that I changed the defaults of wxc_scale and wxu_scale (but surely that cannot be the problem...). Switching off the TorsionSimAnnealing does not help. Additionally, if I click on the abort button on the bottom-left of the page nothing happens. On the other hand if I click on the abort icon at the top of the page I get the message "You are not currently running any calculations. Do you want to close this window?" If I say Ok the following message appears: "There is at least one process running; are you sure you want to exit before it is finished" Other tasks (phenix.xtriage for example) seem to run fine. Any suggestion? Best Roberto

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phenix.model_vs_data or something else for 'most disagreeable reflections' ?
by Francis E Reyes 11 Feb '10

11 Feb '10

Hi phenixer's I'm looking for a utility that'll calculate Fc given a refined model and compare it to Fo not on a global scale, but on an individual reflection scale. ShelX does this a reflection list of 'most disagreeable reflections'. Is this possible in phenix? Or another utility (besides shelx)? thanks FR --------------------------------------------- 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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Re: [phenixbb] Omit map Problem
by Carruthers, Carl W. 10 Feb '10

10 Feb '10

Coot works fine. When I click the GUI button after the run, it loads the pdb file that I used as a start model and nothing else. When I try opening the composite map manually (using coot: "open mtz", "auto open mtz" or even "open map" ) it says at the bottom "read map /file path/ resolve_composite_map.mtz failed." Thanks again! Carl Methodist. Leading Medicine. Recognized by U.S.News & World Report as an "Honor Roll" hospital Named to FORTUNE magazine's "100 Best Companies to Work For" list five years in a row Designated as a Magnet hospital for excellence in nursing Visit us at methodisthealth.com Follow us at twitter.com/MethodistHosp and www.facebook.com/methodisthospital ***CONFIDENTIALITY NOTICE*** This e-mail is the property of The Methodist Hospital and/or its relevant affiliates and may contain restricted and privileged material for the sole use of the intended recipient(s). Any review, use, distribution or disclosure by others is strictly prohibited. If you are not the intended recipient (or authorized to receive for the recipient), please contact the sender and delete all copies of the message. Thank you.

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Omit map Problem
by Carruthers, Carl W. 10 Feb '10

10 Feb '10

When making an composite omit map in Phenix 1.6 GUI, the final "resolve_composite_map.mtz" file won't load in coot or pymol. When I click the little magnifying glass on the Summary page, Phenix states that it can't find the file, even though I can see it when using Finder (Mac OS). The final lines of the run status are below: Putting all omit results in AutoBuild_run_61_/OMIT OMIT results in AutoBuild_run_61_/OMIT : ['overall_best.pdb_OMIT_REGION_1', 'overall_best.pdb_OMIT_REGION_10', 'overall_best.pdb_OMIT_REGION_11', 'overall_best.pdb_OMIT_REGION_12', 'overall_best.pdb_OMIT_REGION_2', 'overall_best.pdb_OMIT_REGION_3', 'overall_best.pdb_OMIT_REGION_4', 'overall_best.pdb_OMIT_REGION_5', 'overall_best.pdb_OMIT_REGION_6', 'overall_best.pdb_OMIT_REGION_7', 'overall_best.pdb_OMIT_REGION_8', 'overall_best.pdb_OMIT_REGION_9', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_1', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_10', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_11', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_12', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_2', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_3', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_4', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_5', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_6', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_7', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_8', 'overall_best_denmod_map_coeffs.mtz_OMIT_REGION_9', 'resolve_composite_map.mtz'] Combining all 12 omit regions in AutoBuild_run_61_/OMIT No background map in composite map Composite omit result is in /Users/carlcarruthers/Crystallography/AutoBuild_run_61_/OMIT/resolve_composite_map.mtz Possible operation: finished Required antecedents: [] Expected results: [] Application method: finished Yes, have antecedents... Resulting expectation:10000.0 Am I doing something wrong? Is it a bug? Thanks for helping a crystallogaophy newb (this is my first model!)... Carl Methodist. Leading Medicine. Recognized by U.S.News & World Report as an "Honor Roll" hospital Named to FORTUNE magazine's "100 Best Companies to Work For" list five years in a row Designated as a Magnet hospital for excellence in nursing Visit us at methodisthealth.com Follow us at twitter.com/MethodistHosp and www.facebook.com/methodisthospital ***CONFIDENTIALITY NOTICE*** This e-mail is the property of The Methodist Hospital and/or its relevant affiliates and may contain restricted and privileged material for the sole use of the intended recipient(s). Any review, use, distribution or disclosure by others is strictly prohibited. If you are not the intended recipient (or authorized to receive for the recipient), please contact the sender and delete all copies of the message. Thank you.

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phenix.maps: a command line tool to compute various maps
by Pavel Afonine 05 Feb '10

05 Feb '10

Starting PHENIX nightly build version 1.6-295 (or whatever next version), the new command line tool phenix.maps is available. As the name suggests, this is the tool for map calculation: regular (p*Fobs-q*Fcalc) or maximum-likelihood (p*mFobs-q*DFcalc), with any user-defined coefficients p and q, as many as requested. For example, 2mFo-DFc, 3Fo-2Fc, mFo-DFc, Fc, Fo, Anomalous difference maps can be all computed at once. Also, a user has a full control over various map calculation parameters, such as filling missing Fobs with DFc, computing kick maps, etc. Maps can be output in X-plor formatted files or as Fourier map coefficients in MTZ formatted file. X-plor formatted maps can be computed for the whole molecule/unit cell or any selected part of the structure. This new tool is meant to be a replacement for current practice of computing the maps using phenix.refine (although, phenix.refine still output maps as before). For more information and usage examples simply run phenix.maps . This is available from PHENIX GUI too (thanks Nathaniel Echols). For usage instructions and quick manual type phenix.maps and hit Enter. Please let me know should any questions or problems related to using this tool arise. Pavel. P.S. Below is the result of running phenix.maps: phenix.maps: a command line tool to compute various maps. How to run: 1. Run phenix.maps without any arguments: just type phenix.maps in the command line and hit Enter. This will create a parameter file called maps.params, which can be renamed if desired. 2. Edit maps.params file to specify input/output files and the desired maps. It is possible to request as many maps as desired. 3. Run this command to compute requested maps: phenix.maps maps.params Remarks: - The scope of parameters 'map_coefficients' defines the map that will be output as Fourier map coefficients. The scope of parameters 'map' defines the map that will be output as X-plor formatted map. - To create several maps: duplicate either 'map_coefficients' or 'map' or both scopes of parameters as many times as many maps is desired. Then edit each of them to define the maps. - A map is defined by specifying a map type using 'map_type' keyword available within each scope of parameters: 'map_coefficients' or 'map'. The general supported format for 'map_type' is: [p][m]Fo+[q][D]Fc[kick][filled]. For example: 2Fo-Fc, 2mFobs-DFcalc, 3Fobs-2Fmodel, Fo-Fc, mfobs-Dfcalc, anom. The 'map_type' parser will automatically recognize which map is requested. - The program creates as many files with X-plor formatted maps as many X-plor formatted maps is requested, and it creates only one MTZ formatted file with all Fourier map coefficients in it. - The X-plor formatted map can be computed in the entire unit cell or around selected atoms only. - Kick maps and missing Fobs filling is done (if requested) as described in Adams et al. (2010). Acta Cryst. D66, 213-221. - Twinning (if detected) will be accounted for automatically. - All arrays used in map calculation, for example: Fobs, Fmodel, Fcalc, Fmask, m, D, etc., can be output into a CNS or MTZ formatted reflection file.

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Completeness issue by phenix - revisited
by J. Fleming 04 Feb '10

04 Feb '10

Hi, I'm having a problem using phenix.refine with my x-ray data. My completeness is always 89% when it should be 99%. My data was originally processed with CCP4i. I found an old post (see below) with a potential fix that doesn't work for me. I've tried changing the 'Anomalous flag: True' to 'Anomalous flag: False' but my completeness is still 89%. I've clicked through a variety of other setting in the GUI that I thought would help but no luck. Does anyone have any ideas? Thanks in advance, Jon ----- Original Message ----- From: "Ralf W. Grosse-Kunstleve" <rwgk at cci.lbl.gov <http://www.phenix-online.org/mailman/listinfo/phenixbb>> To: phenixbb at phenix-online.org <http://www.phenix-online.org/mailman/listinfo/phenixbb> Sent: Monday, December 15, 2008 12:59:12 PM GMT -05:00 US/Canada Eastern Subject: Re: [phenixbb] Completeness issue by phenix Hi YoungJin, I suspect phenix.refine decided your mtz file contains anomalous data when you actually have non-anomalous data. Could you look in the phenix.refine output for something like this: ================================== X-ray data ================================= F-obs: 1yjp.mtz:FOBS_X,SIGFOBS_X R-free flags: 1yjp.mtz:R-free-flags Miller array info: 1yjp.mtz:FOBS_X,SIGFOBS_X Observation type: xray.amplitude Type of data: double, size=495 Type of sigmas: double, size=495 Number of Miller indices: 495 Anomalous flag: False ^^^^^ in particular here If you see "Anomalous flag: True" try adding this to the phenix.refine command line: xray_data.force_anomalous_flag_to_be_equal_to=False Let me know if this doesn't help. If it does help, I'd be interested to know how the .mtz file was generated. Ralf

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BEAM TIME AVAILABLE FOR MACROMOLECULAR CRYSTALLOGRAPHY
by Cyndi Salbego 02 Feb '10

02 Feb '10

BEAM TIME AVAILABLE FOR MACROMOLECULAR CRYSTALLOGRAPHY AT THE TWO ID BEAMLINES OF NE-CAT AT APS. Beamline 24ID-C: Equipped with MD2 microdiffractometer, tunable between 6-21KeV, ADSC Q315 Detector, MAD Capable. Outfitted with ALS-style robot that can use ALS pucks or Unipucks. Beamline 24ID-E: Equipped with MD2 microdiffractometer, delivering beam as small as 5 microns. Single energy (12662eV) optimized for Se-SAD experiments, ADSC Q315 Detector. Outfitted with ALS-style robot that can use ALS pucks or Unipucks. For more information on our beamlines (beamline and robot manuals) along with updated schedule availability please see: http://necat.chem.cornell.edu or contact Cyndi Salbego (csalbego(a)anl.gov) for further information. To apply for General User Time (Rapid Access for current run cycle) please follow this link: https://beam.aps.anl.gov/pls/apsweb/gup0005.start_page Cyndi Salbego Administrator, NECAT 630.252.0689

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AUTOSOL for MAD data with error message-'Need a symfile for solve'
by m.b.rajasekaran＠reading.ac.uk 02 Feb '10

02 Feb '10

Dear all, I have a query regarding the Autosol option in the PHENIX-1.6-289 version. We are trying to process a MAD data for a zinc bound protein crystal with AuTOSOL. We uploaded the scaled files, sequence and all other details and started running AUTOSOL. But the program stopped with the following error message pasted below mentioning some missing of symfile. We were not able to locate any parameters file on the installation directory. It would be helpful if we get some useful suggestions on this. Thanks in advance, Mohan *********************************************************** PHENIX AutoSol Tue Feb 2 12:37:41 2010 ************************************************************ Working directory: /home/sar06mbr/30JanDiamondI02/107/107_php22121 PHENIX VERSION: 1.6 of 29-01-2010 PHENIX RELEASE_TAG : 289 PHENIX MTYPE : intel-linux-2.6 PHENIX MVERSION : suse AutoSol_start AutoSol Run 2 Tue Feb 2 12:37:41 2010 INPUT FILE LIST: ['/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz', '/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz', '/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_4_P22121_scala2.mtz'] Copied /home/sar06mbr/30JanDiamondI02/107/107_php22121/result.seq to /home/sar06mbr/30JanDiamondI02/107/107_php22121/AutoSol_run_2_/sequence_autosol.dat Setting chain_type to PROTEIN Setting defaults for data_quality moderate Setting thorough_denmod to Yes Settin fix_xyz_after_denmod to False Setting max_ha_iterations to 2 Setting fixscattfactors to No Settin defaults for thoroughness quick Setting best_of_n_hyss_always to 1 Setting max_extra_unique_solutions to 0 Settin ha_iteration to No Setting max_choices to 1 Setting number_of_models to 1 Setting number_of_builds to 1 Setting test_mask_type to No Setting n_cycle_build to 0 Setting thorough_loop_fit to Setting create_scoring_table to No Not truncating ha sites at start of resolve as this is not PHASER SAD phasing Trying to guess refinement file for later use from ['/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz', '/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz', '/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_4_P22121_scala2.mtz'] Choosing guess of refinement file for later use from all files: ['/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz', '/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz', '/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_4_P22121_scala2.mtz'] FILE TYPE ccp4_mtz COLUMN LABELS: ['H', 'K', 'L', 'FreeR_flag', 'F_107_2re', 'SIGF_107_2re', 'F_107_2re(+)', 'SIGF_107_2re(+)', 'F_107_2re(-)', 'SIGF_107_2re(-)', 'DANO_107_2re', 'SIGDANO_107_2re', 'IMEAN_107_2re', 'SIGIMEAN_107_2re', 'I_107_2re(+)', 'SIGI_107_2re(+)', 'I_107_2re(-)', 'SIGI_107_2re(-)'] GUESS FILE TYPE MERGE TYPE mtz premerged TARGET LABELS ['F1', 'SIGF1', 'DANO1', 'SIGDANO1'] Unit cell: (34.79, 108.92, 134.88, 90, 90, 90) Space group: P 2 21 21 (No. 18) CONTENTS: ['/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz', 'mtz', 'premerged', 'P 2 21 21', [34.790000915527344, 108.92009735107422, 134.8800048828125, 90.0, 90.0, 90.0], 2.4890566908055836, ['F1', 'SIGF1', 'DANO1', 'SIGDANO1']] File /home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz RES: 2.5 FILE TYPE ccp4_mtz COLUMN LABELS: ['H', 'K', 'L', 'FreeR_flag', 'F_107_3re', 'SIGF_107_3re', 'F_107_3re(+)', 'SIGF_107_3re(+)', 'F_107_3re(-)', 'SIGF_107_3re(-)', 'DANO_107_3re', 'SIGDANO_107_3re', 'IMEAN_107_3re', 'SIGIMEAN_107_3re', 'I_107_3re(+)', 'SIGI_107_3re(+)', 'I_107_3re(-)', 'SIGI_107_3re(-)'] GUESS FILE TYPE MERGE TYPE mtz premerged TARGET LABELS ['F1', 'SIGF1', 'DANO1', 'SIGDANO1'] Unit cell: (34.85, 109.18, 135.27, 90, 90, 90) Space group: P 2 21 21 (No. 18) CONTENTS: ['/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz', 'mtz', 'premerged', 'P 2 21 21', [34.849998474121094, 109.18000030517578, 135.26980590820312, 90.0, 90.0, 90.0], 2.4889952912293629, ['F1', 'SIGF1', 'DANO1', 'SIGDANO1']] File /home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz RES: 2.5 FILE TYPE ccp4_mtz COLUMN LABELS: ['H', 'K', 'L', 'FreeR_flag', 'F_107_4re', 'SIGF_107_4re', 'F_107_4re(+)', 'SIGF_107_4re(+)', 'F_107_4re(-)', 'SIGF_107_4re(-)', 'DANO_107_4re', 'SIGDANO_107_4re', 'IMEAN_107_4re', 'SIGIMEAN_107_4re', 'I_107_4re(+)', 'SIGI_107_4re(+)', 'I_107_4re(-)', 'SIGI_107_4re(-)'] GUESS FIL TARGET LABELS ['F1', 'SIGF1', 'DANO1', 'SIGDANO1'] Unit cell: (34.87, 109.2, 135.33, 90, 90, 90) Space group: P 2 21 21 (No. 18) CONTENTS: ['/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_4_P22121_scala2.mtz', 'mtz', 'premerged', 'P 2 21 21', [34.869998931884766, 109.19999694824219, 135.32989501953125, 90.0, 90.0, 90.0], 2.4890134311310943, ['F1', 'SIGF1', 'DANO1', 'SIGDANO1']] File /home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_4_P22121_scala2.mtz RES: 2.5 Guess of datafile for refinement: /home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz Using /home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz for refinement Specify input_refinement_file=/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_3_P22121_scala2.mtz to change this HKLIN ENTRY: /home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz FILE TYPE ccp4_mtz COLUMN LABELS: ['H', 'K', 'L', 'FreeR_flag', 'F_107_2re', 'SIGF_107_2re', 'F_107_2re(+)', 'SIGF_107_2re(+)', 'F_107_2re(-)', 'SIGF_107_2re(-)', 'DANO_107_2re', 'SIGDANO_107_2re', 'IMEAN_107_2re', 'SIGIMEAN_107_2re', 'I_107_2re(+)', 'SIGI_107_2re(+)', 'I_107_2re(-)', 'SIGI_107_2re(-)'] GUESS FILE TYPE MERGE TYPE mtz premerged TARGET LABELS ['F1', 'SIGF1', 'DANO1', 'SIGDANO1'] Unit cell: (34.79, 108.92, 134.88, 90, 90, 90) Space group: P 2 21 21 (No. 18) CONTENTS: ['/home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz', 'mtz', 'premerged', 'P 2 21 21', [34.790000915527344, 108.92009735107422, 134.8800048828125, 90.0, 90.0, 90.0], 2.4890566908055836, ['F1', 'SIGF1', 'DANO1', 'SIGDANO1']] Inverse hand of space group: P 2 21 21 Creating sg entry from /home/sar06mbr/30JanDiamondI02/107/107_php22121/M75_Zn_107_2_P22121_scala2.mtz Unit cell: (34.79, 108.92, 134.88, 90, 90, 90) Space group: P 2 21 21 (No. 18) Space group name is: P 2 21 21 symbol is: p22121 **************************************** AutoSol Input failed Need a symfile for solve ****************************************

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