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Re: [phenixbb] mr_rosetta
by Thomas C. Terwilliger 11 May '11

11 May '11

Hi Jermaine, I am sorry for the trouble! I am wondering if rosetta is working quite right? Can you possibly run the regression tests on mr_rosetta: phenix_regression.wizards.test_command_line_rosetta_quick_tests and see if that helps diagnose the problem? All the best, Tom T >> I have been trying a standard run of mr_rosetta and I have stopped at the >> same point (output below). 32 folders were created in the >> GROUP_OF_RESCORE_MR_ROSETTA_1 folder and the mr_rosetta.log files all say >> that saved overall results to a .../results.pkl and the Run log file >> states >> that each job finished. But no further files were written in the Work >> folder >> under each RUN folder and I am assuming there should be a folder with my >> final 20 Rosetta models somewhere. Does this mean there was a failure in a >> subscript? >> ============================================================================== >> >> Starting sub-processes Group of rescore MR rosetta:Rescoring set of >> rosetta >> models... >> ============================================================================== >> >> Splitting work into 32 jobs and running with 4 processors using sh >> background=True in ....MR_ROSETTA_1/GROUP_OF_RESCORE_MR_ROSETTA_1 >> >> Starting job 1...Log will be: >> ..../MR_ROSETTA_1/GROUP_OF_RESCORE_MR_ROSETTA_1/RUN_FILE_1.log >> Starting job 2...Log will be: >> ..../MR_ROSETTA_1/GROUP_OF_RESCORE_MR_ROSETTA_1/RUN_FILE_2.log >> >> thanks, >> JJ >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://phenix-online.org/mailman/listinfo/phenixbb >>

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mr_rosetta
by Jermaine Jenkins 10 May '11

10 May '11

I have been trying a standard run of mr_rosetta and I have stopped at the same point (output below). 32 folders were created in the GROUP_OF_RESCORE_MR_ROSETTA_1 folder and the mr_rosetta.log files all say that saved overall results to a .../results.pkl and the Run log file states that each job finished. But no further files were written in the Work folder under each RUN folder and I am assuming there should be a folder with my final 20 Rosetta models somewhere. Does this mean there was a failure in a subscript? ============================================================================== Starting sub-processes Group of rescore MR rosetta:Rescoring set of rosetta models... ============================================================================== Splitting work into 32 jobs and running with 4 processors using sh background=True in ....MR_ROSETTA_1/GROUP_OF_RESCORE_MR_ROSETTA_1 Starting job 1...Log will be: ..../MR_ROSETTA_1/GROUP_OF_RESCORE_MR_ROSETTA_1/RUN_FILE_1.log Starting job 2...Log will be: ..../MR_ROSETTA_1/GROUP_OF_RESCORE_MR_ROSETTA_1/RUN_FILE_2.log thanks, JJ

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Low Resolution Density Modification Problems
by Ian Slaymaker 10 May '11

10 May '11

I am having a problem getting a decent DM map at lower resolutions (8, 10, 12, 20). We have a model for the data (R-factor ~34) at 6.6 A (the model is based on different higher resolution data), and when I try and do DM at anything worse than 6.6, the density no longer covers the model. Any suggestions would be appreciated. Ian Slaymaker USC <http://www-scf.usc.edu/%7Eslaymake/>

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Different R-free values
by Jerome Nwachukwu 10 May '11

10 May '11

Dear all: I find that phenix.refine reports a higher starting R-free than those stated for structures downloaded from the PDB. For instance, the R-free stated in the PDB = 0.287, using Polygon = 0.2880, but the Start R-free from phenix.refine = 0.3114 Is this usual, or is something seriously wrong? Thank you, -Jerome Jerome C. Nwachukwu, PhD Dept. of Cancer Biology The Scripps Research Institute-Florida 130 Scripps Way, 2C1 Jupiter, FL 33458

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error from loop fitting
by Kendall Nettles 09 May '11

09 May '11

I'm trying the loop fitting for the first time and keep getting this error: Reading in sequence probability info and matching to input PDB List of segments read from input PDB file: Segment 0 Start: 225 End: 380 ChainID: 'A' NO MATCH What should be in the sequence file? it is fasta format?it is the entire sequence, or just the loop? I've played with different combinations and keep getting the same error. Best regards, Kendall Nettles

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Diffraction anisotropy
by Ina Lindemann 06 May '11

06 May '11

Hi, I am refining a structure of 2.3A resolution. The R values with and without bulk solvent and anisotropic scale are quite different as you can see here: Start R-work = 0.3751, R-free = 0.5562 (no bulk solvent and anisotropic scale) Final R-work = 0.3741, R-free = 0.5557 (no bulk solvent and anisotropic scale) Start R-work = 0.2298, R-free = 0.2974 Final R-work = 0.2261, R-free = 0.2970 I checked the anisotropy of the data with different tools: Results from Xtriage: Maximum likelihood isotropic Wilson scaling ML estimate of overall B value of None: 39.25 A**2 Estimated -log of scale factor of None: -2.59 Maximum likelihood anisotropic Wilson scaling ML estimate of overall B_cart value of None: 50.10, 0.00, 0.00 50.10, -0.00 25.47 Equivalent representation as U_cif: 0.63, -0.00, -0.00 0.63, 0.00 0.32 Eigen analyses of B-cart: Value Vector Eigenvector 1 : 50.103 ( 0.71, 0.71, -0.00) Eigenvector 2 : 50.103 (-0.71, 0.71, -0.00) Eigenvector 3 : 25.473 (-0.00, 0.00, 1.00) ML estimate of -log of scale factor of None: -2.57 Correcting for anisotropy in the data Results from PHASER: Principal components of anisotropic part of B affecting observed amplitudes: eigenB (A^2) direction cosines (orthogonal coordinates) 8.178 0.9961 0.0879 0.0000 8.178 -0.0879 0.9961 0.0000 -16.357 -0.0000 -0.0000 1.0000 Anisotropic deltaB (i.e. range of principal components): 24.535 Results from Ctruncate: ANISOTROPY CORRECTION (using intensities): Anisotropic scaling (orthogonal coords): | -0.2272 -0.0000 -0.0000 | | -0.0000 -0.2272 0.0000 | | -0.0000 0.0000 0.4543 | Anisotropic U scaling (fractional coords): | -4.451e-05 -5.622e-23 -1.266e-21 | | -5.622e-23 -4.451e-05 -8.929e-22 | | -1.266e-21 -8.929e-22 4.717e-06 | Anisotropic B scaling (fractional coords): | -3.514e-03 -4.439e-21 -9.995e-20 | | -4.439e-21 -3.514e-03 -7.050e-20 | | -9.995e-20 -7.050e-20 3.725e-04 | Eigenvalues: 0.7728 0.7728 1.4543 Eigenvalue ratios: 0.5314 0.5314 1.0000 Resolution limit in weakest direction = 3.156 A Now I am not sure about the severeness of anisotropy and the necessary procedure and would be very pleased if anyone could help. The electron density maps look okay related to the resolution. Has anyone experience with the diffraction anisotropy server or ellipsoidal truncation with data with comparable anisotropy? Thank you for your help in advance Ina Ina Lindemann Philipps-Universität Marburg Pharmazeutische Chemie AG Klebe Marbacher Weg 6 35032 Marburg Tel.: 06421/2825908

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phenix.mr_rosetta error
by Jermaine Jenkins 05 May '11

05 May '11

Hi, I am trying to use phenix.mr_rosetta supplying a local.hhr file and using only the top alignment which is an NMR structure and the pre_refine option. It finishes the mr.model_preparation and writes out two pdbs ( _sculpt and _chain that each have 10 ensembles) but then writes out a empty alignment.ali file (should be 100% identity between the template and the search model). Below is the error I get in the RUN_1.log file. Wrote dummy alignment to /pre_refine/MR_ROSETTA_1/GROUP_OF_PLACE_MODEL_1/RUN_1/alignment.ali ******************* ERROR ENDING *************** Sorry, the alignment file ['/pre_refine/MR_ROSETTA_1/GROUP_OF_PLACE_MODEL_1/RUN_1/alignment.ali'] does not have enough lines (6 required, 0 found): Note: last line needs to be '--' ******************* ERROR ENDING *************** Sorry, the alignment file ['../pre_refine/MR_ROSETTA_1/GROUP_OF_PLACE_MODEL_1/RUN_1/alignment.ali'] does not have enough lines (6 required, 0 found): Note: last line needs to be '--' Thanks, JJ

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Off topic: Apologize for linkedin invitation accident
by Nian Huang 03 May '11

03 May '11

Dear fellows, I am really sorry for the massive invitations from my linkedin account. I was certain that I skipped the sending invitation step from my contact lists and I am not sure how it could still happen in the end. Please delete those emails as you wish and I thank the people who have already added me to the connection. Nian Huang, Ph.D. Dept. of Biochemistry UT Southwestern Medical Center

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Invitation to connect on LinkedIn
by Nian Huang via LinkedIn 03 May '11

03 May '11

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Sulfate ion on 2-fold axis
by J. Fleming 01 May '11

01 May '11

Hi all, I have a sulfate ion sitting on a 2-fold axis of symmetry. If I set all the atom occupancies to 0.5 and refine using phenix.refine (Phenix v. 1.5-2) the occupancies are changed to 0.00 for the sulfur, 1.00 for three of the oxygen's, and 0.72 for the fourth oxygen. Can anyone explain this? Thanks in advance, Jon

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