- phenixbb - phenix-online.org

Re: [phenixbb] statistics output by phenix.refine
by Ralf W. Grosse-Kunstleve 17 May '07

17 May '07

> Are these maximum likelihood targets the normal maximum likelihood > function or the minus one? We are using the maximum likelihood targets described here: Lunin, V.Y., Afonine, P.V. & Urzhumtsev, A. (2002). Acta Cryst. A58, 270-282. Lunin, V.Y. & Skovoroda, T.P. (1995). Acta Cryst. A51, 880-887. > Should I expect an increase or decrease of the target? Decrease. But see below... > If the part of the restraints is not combined with > the x-ray part, the target is showing is not the actual target the > program is trying to maximize or minimize. Yes, that's right. > The values don't have a trend, at least I can't see a trend in my > log file. The x-ray target may go up since we refine x-ray target + geometry target. The total will always go down (that's how the minimizer works), but an individual contribution may go up a bit. Ralf

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statistics output by phenix.refine
by Jianghai Zhu 16 May '07

16 May '07

Hi, At the end of the log file output by phenix.refine, only R and Rfree are output. Is it possible to generate a statistical table which includes R, Rfree, FOM, LLG (total), LLG (free), rmsd (bond), rmsd (angle), ... for every refinement cycle? I want to monitor the progress of my refinement. Thanks. Jianghai +++++++++++++++++++++++++++++++ Jianghai Zhu, Ph.D CBR Institute for Biomedical Research Department of Pathology Harvard Medical School 200 Longwood Ave., Boston, MA 02115 Ph: 617-278-3211 Fx: 618-278-3232 +++++++++++++++++++++++++++++++

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Using Phenix to calculate Atom Maps
by James Fraser 14 May '07

14 May '07

Hello, Is there a way to use Phenix to calculate maps that are just representative of the model? This would be similar to the ATMMAP mode of SFALL or using model_fcalc.inp/model_phase.inp in CNS. Thanks, James

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Reflection output
by Rife, Christopher L 09 May '07

09 May '07

Hi, In trying to get a reflection file written out after refinement with phenix.refine (version 2007_03_13_2155), we found a couple of problems. 1. The documentation gives the example of including "export_final_f_model=mtz" in the command line input, however, phenix complains that it does not know this command. It is possible to work around this by changing "write_refined_fmodel_to_file" in the param file to true. 2. When the model is refined with twinning, trying to write out the reflection file causes it to crash with the following error: > Writing refined fmodel to plain text file: > /data5/Completed/PH10062D-47717/Phenix/model_001_fmodel.hkl > Traceback (most recent call last): > File > "/home/sdcsoftware/linux/cci_apps_sources/phenix/phenix/comman > d_line/refine.py", line 5, in <module> > command_line.run(command_name="phenix.refine", args=sys.argv[1:]) > File > "/home/sdcsoftware/linux/cci_apps_sources/phenix/phenix/refine > ment/command_line.py", line 86, in run > if(output.write_refined_fmodel_to_file): > refine_object.write_refined_fmodel(f_hkl) > File > "/home/sdcsoftware/linux/cci_apps_sources/phenix/phenix/refine > ment/driver.py", line 927, in write_refined_fmodel > self.fmodel.dump(out = f) > AttributeError: 'twin_model_manager' object has no attribute 'dump' We are trying to prepare files for deposition, so any assistance would be welcome. Thanks, Chris ----------------------------------------- Structure Determination Core Joint Center for Structural Genomics Stanford Synchrotron Radiation Laboratory

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Remodelling using Phenix
by Ethayathulla A.S 04 May '07

04 May '07

hi I am doing structure at 2.3A resolution. It is a dimer not NCS. I have probelm in tracing last 10 amino acids in the C-terminus in both chains. Both chains come close each other and winds up. So Iam finding difficulty in tracing the chain. I used phenix for rebuilding with all the amino acid included. But autorebuilding is not rebuilding properly, whatever input is given it rebuilds on that. Actually it should be a helix and only at lower cuff off we can observe density for main chain so I tried phenix rebuild to improve it but it's not working. Is there any option to use phenix. I used rebuilding with option automatic and input coordinates and sequence. plz suggest do improve the phases. -- A.S.Ethayathulla Department of BIophysics All India Institute of Medical Sciences Ansai Nagar New Delhi-110029 India

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Re: [phenixbb] PHENIX user mailing list <[email protected]>
by Ralf W. Grosse-Kunstleve 16 Apr '07

16 Apr '07

Hi James, > Number of atoms with unknown nonbonded energy type symbols: 14 > "CD CD D 1 " > "CD CD D 2 " This problem should be fixed in the latest phenix development release (1.26 beta @ http://www.phenix-online.org/download/index.html) and the slightly more recent CCI Apps (link at same web page). Are you using phenix.refine from an older release? Could you please try the latest phenix or CCI Apps? Ralf

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Interpreting Cd atoms
by James Fraser 16 Apr '07

16 Apr '07

Hello, I'm trying to refine a structure with Cadmium bound. Is there a standard way to define "energy type symbols"? Thanks, James Number of atoms with unknown nonbonded energy type symbols: 14 "CD CD D 1 " "CD CD D 2 " "CD CD D 3 " "CD CD D 4 " "CD CD D 5 " "CD CD D 6 " "CD CD D 7 " "CD CD D 8 " "CD CD D 9 " "CD CD D 10 " ... (remaining 4 not shown) Time building chain proxies: 2.36, per 1000 atoms: 1.27 Sorry: Fatal problems interpreting PDB file: Number of atoms with unknown nonbonded energy type symbols: 14 Please edit the PDB file to resolve the problems and/or supply a CIF file with matching restraint definitions. Note that elbow.builder is available to create restraint definitions.

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Re: [phenixbb] Special positions
by Ralf W. Grosse-Kunstleve 11 Apr '07

11 Apr '07

Hi Morton, > I have a symmetrical ligand, malonate -OOCCCOO-, that binds right on the > crystallographic axis of a C2 structure. Is the correct approach to set > the occupancy to 0.5 and then refine or is there a better way to handle is > in Phenix? The 0.5 trick currently doesn't work in phenix.refine since we don't provide a way to turn off nonbonded interactions between symmetry copies. However, we fully support handling of atoms on special positions and bonds involving symmetry operations. For this to work, you have to give only an asymmetric unit worth of atoms, i.e. in your case half of your molecule. Is the C in the middle exactly on the two-fold axis? If so, delete these atoms from the PDB file: -OOCCCOO- ^^^ Then use the custom bond and angle feature (for the angles you'll need the 2007_04_06 CCI Apps) to define the required bonds and angles, including the bonds to the protein. I hope it is straightforward. If not, could you send me the fragments from you pdb file with the malonate and the piece of protein it is linked to? Then I could work out the bond and angle definitions for you. Ralf

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Special positions
by morteng＠bioxray.dk 11 Apr '07

11 Apr '07

Hello everybody I have a symmetrical ligand, malonate -OOCCCOO-, that binds right on the crystallographic axis of a C2 structure. Is the correct approach to set the occupancy to 0.5 and then refine or is there a better way to handle is in Phenix? Best regards -- Morten K Grøftehauge PhD student Department of Molecular Biology Gustav Wieds Vej 10 C 8000 Aarhus C - Denmark Phone: +45 89 42 50 10 Fax: +45 86 12 31 78 www.bioxray.dk

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phenix.refine: How to define links and bond distances
by Matthew Bowler 03 Apr '07

03 Apr '07

Dear All, I have been trying to find the utility in elbow_builder to define bond distances and link distances with no luck, the .py file has bond order information for my ligand but nothing regarding distances etc, can anyone help? Thanks in advance, yours, Matt. Matthew Bowler MRC Dunn Human Nutrition Unit Wellcome Trust / MRC Building Hills Road Cambridge CB2 2XY Tel: 0044 (0) 1223 252826 Fax: 0044 (0) 1223 252825

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