- phenixbb - phenix-online.org

on real_space_refine
by Smith Liu 11 Jun '15

11 Jun '15

Dear All, After fitting a PDB into a 3.5-5 A resolution EM map by phenix.real_space_refine, should I still need to do a reciprocal space refine? For crystallography, the reciprocal space is in fact not purely imaginary, it corresponds to the diffaction spot. But for the EM data refinement, what is the reciprocal space refine? And what reciporce spce refine works on for the data refinement? Smith

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refinement of ligands and waters
by Alexandra Marques 10 Jun '15

10 Jun '15

Hi, I still have little experience in the refinement of protein structures. So, I have some (basic) doubts that I would like you to help me please. 1) I have a metal coordinated to a cofactor in the active center of my protein structure. The initial solution provided by phaser/autobuilding already contained the metal+cofactor modelled in the density but with zero occupancy. Then I created all the necessary restraints and cif files with phenix_ready_set and did two cycles of model building/phenix refinement. The refined structures always contained zero occupancy for those atoms. My question is: should I manually change the occupancy for the metal+cofactor to 1? I thought this would be made automatically by phenix because I selected the option “occupancies” and “individual B-factors” in the refinement strategy… 2) When manually placing waters in the density with coot, what is the maximum value of B-factor that is acceptable for a water? I am asking that because I have some water molecules with weak density and consequently B-factors between 45 and 55 but that are involved in interactions with other molecules. Is it better to keep those waters or remove them? Best regards, Alexandra

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does the lastest Phenix only support windows 7
by Xiao Lei 08 Jun '15

08 Jun '15

Hi All, I am a beginner of crystallography and I'd like to install Phenix. I tried to download phenix for my Windows 8.1 system (64bit) but in the download page it says "64-bit (Windows 7 only) ". I do not know if I really have to use Windows 7. Does anyone have experience of installation Phenix on Windows 8.1? Thanks ahead. Xiao

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Berkeley Server Downtime
by Paul Adams 08 Jun '15

08 Jun '15

Dear Colleagues, the CCI group in Berkeley is moving to a new building this week. As a result several structural biology web services will be offline for a short while. These include: - The Phenix web site (http://phenix-online.org/) - The DIALS West web site (http://dials.lbl.gov/) - The CCI web site (http://cci.lbl.gov/) - The Structural Biology Technology Portal (http://technology.sbkb.org/) The servers will be shutdown at 9am Pacific time on Wednesday 10th. Services should resume by the morning of Friday 12th at the latest. During the downtime bug reports and emails requesting help should be queued and received by us once the servers are back online. We greatly appreciate your understanding, and hope that this doesn’t present too much of an inconvenience. Cheers, Paul -- Paul Adams Deputy Division Director, Physical Biosciences Division, Lawrence Berkeley Lab Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area Building 64, Room 248 Building 80, Room 247 Building 978, Room 4126 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. Executive Assistant: Louise Benvenue [ LBenvenue(a)lbl.gov ][ 1-510-495-2506 ] --

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no merge original index
by Tarek DawoD 07 Jun '15

07 Jun '15

obtaining unmerged data from HKL2000 when i use "no merge original index" it either does nothing or gives this error ((could not read file /,,,/,,,,//,,///,,,,/.sca header: format is not supported by HKL-2000, File could be corrupted or it may be a result of a "no merge" command)) How could this be fixed?? did somebody else managed to get the unmerged data from HKL2000 or it is problematic? Thank you for your explanation and providing solutionTKDawoD

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problem with B-factor plot within the Structure Comparison tool
by Emilia C. Arturo (Emily) 06 Jun '15

06 Jun '15

Hello All. I am trying to zoom in on a section of the B-factors v. residue plot that is generated using the Structure Comparison tool of the phenix GUI. I zoom in by selecting a narrow residue range. When I do so, the plot does not show all parts of each trace; they are broken up and/or residues are missing that are certainly in the pdb files that I supplied, and that showed up when I displayed a wider residue range. I am using phenix version 1.9-1692 on a Mac (OS X Yosemite). I'd input 21 pdb files. I've done some typical refresher-type things like closed and reopened the project, and restarted phenix (with no rationale, really), but the display problem persists. Does anyone else recognize this problem? Regards, Emily.

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Model bias in MR-SAD
by mohamed noor 05 Jun '15

05 Jun '15

Dear all In the case of MR-SAD, how bad can model bias be? Does it also depend on the data resolution and resolution at which there is still enough anomalous signal? Or can the anomalous signal help in overcoming the bias inherent in the MR model? Thanks.

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R free assignment in thin shells
by mohamed noor 04 Jun '15

04 Jun '15

Dear all I found a not-so-old thread about this topic: http://phenix-online.org/pipermail/phenixbb/2012-January/018259.html. Maybe there has been significant changes in phenix.refine since then. However, I couldn't find a conclusion. In my case, my data extends to 1.4 A with the R/R free being around 23/26 %. There is also pseudo symmetry, so there are 16 NCS copies in a lower symmetry group than what Xtriage suggested. The map looks fine with density for some H atoms even being visible. On what basis should I decide whether to use (or not) thin shell assignment? And what is the cut-off for number of NCS copies? Thanks.

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Problems running phenix.rosetta_refine
by Klose, Thomas 04 Jun '15

04 Jun '15

Dear all, I was trying to set up phenix.rosetta_refine to test it for the refinement of a 4.5Å structure. I installed the latest phenix release and compiled the latest rosetta version (2015.19) using rosetta.build_phenix_interface. However, when I try to run phenix.rosetta_refine I get the following error message: …. Generating 5 models on 4 processors... DEBUG dumping error message ERROR: Rosetta exited with status 1 stderr output: Sorry: Wrong map type requested: %%map_type%% Allowed format is: [p][m]Fo+[q][D]Fc[kick][filled] where [p] and [q] are any numbers (optional), [m] and [D] indicate if the requested map is sigmaa (optional), Fo and Fc are Fobs and Fcalc, [kick] is for Average Kick Map (optional), [filled] is for missing Fobs filled map. Examples: 2mFo-DFc, 3.2Fo-2.3Fc, mFobs-DFcalc_kick, 2mFobs-DFcalc_filled, Fc, 2mFobs-DFcalc_kick_fill, anom, anom_diff, anomalous_difference, Fo ERROR: PhenixInterface::calculateDensityMap() : error writing map ERROR:: Exit from: src/core/scoring/cryst/PhenixInterface.cc line: 1122 This happens with our actual data as well as test data that I downloaded (PDB: 1yip). Any help in solving this problem would be greatly appreciated. Thanks, Thomas

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Help with using FFT map coefficients tool
by Emilia C. Arturo (Emily) 03 Jun '15

03 Jun '15

Hello. I'd like to generate a map appropriate for viewing in PyMOL, using a model and structure factors downloaded from the PDB. But I'm unable to do so, and perhaps you can help me figure out what I might be doing wrong: To generate the map, I did the following using the phenix GUI (version 1.9-1692): 1. I used Reflection tools > Import CIF structure factors to convert the .cif format structure factors for PDB id 1J8U to an mtz file. 2. Then, to configure the job to generate the CCP4 map, I loaded this mtz file, but when I did that I got the following error: "This reflections file does not appear to contain any suitable map coefficients" I went through the same steps again for two other PDB ids, this time generating the mtz file by either letting phenix do it from a PDB id, or by supplying the tool with both a .cif file with structure factors and a pdb model file. I get the same error. Has anyone any advice? Regards, Emily.

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