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Re: [phenixbb] rosetta fragment files -- corrected command
by Thomas C. Terwilliger 11 Aug '11

11 Aug '11

Hi again David, Sorry, corrected command below. Can you try the version of the script I put in phenix: phenix.adjust_robetta_resid fragments_in fragments_adjusted <start_resno> Let me know if that doesn't do it! All the best, Tom T >> Hi, >> >> I'm also trying to use rosetta with a protein that has more than 650 aminoacids. I have found the answer on last June to the similar question about the fragment files but I couldn't make the script to change the aminoacids numbers work so far >> http://www.phenix-online.org/pipermail/phenixbb/2011-June/017268.html >> >> However I think the script got out of format and I can't make it work. I have python installed however I'm a total beginner on python. >> >> Is it possible that I could have the scrip file so I don't lose the proper format? >> Also, should I replace something inside (like put the file name somewhere) so it works? >> >> Thanks in advance >> >> David Neves >> Institut de Biologie Structurale >> Grenoble France >> >>

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rosetta fragment files
by David NEVES 11 Aug '11

11 Aug '11

Hi, I'm also trying to use rosetta with a protein that has more than 650 aminoacids. I have found the answer on last June to the similar question about the fragment files but I couldn't make the script to change the aminoacids numbers work so far http://www.phenix-online.org/pipermail/phenixbb/2011-June/017268.html However I think the script got out of format and I can't make it work. I have python installed however I'm a total beginner on python. Is it possible that I could have the scrip file so I don't lose the proper format? Also, should I replace something inside (like put the file name somewhere) so it works? Thanks in advance David Neves Institut de Biologie Structurale Grenoble France

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autobuild mtz file
by intekhab alam 08 Aug '11

08 Aug '11

Hi there i run autobuild in phenix and have my model and mtz file. when i open my mtz file in coot using the option open mtz, a window pops " column label assignment" How can i convert this mtz file that can open in coot which has both 2fo-fc as well as fo-fc maps. -- INTEKHAB ALAM LABORATORY OF STRUCTURAL BIOINFORMATICS KOREA UNIVERSITY, SEOUL

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Intensity-Weighted Reciprocal Lattice
by Michael Thompson 05 Aug '11

05 Aug '11

Hello ccp4 & phenix BB members, I would like to view the intensity-weighted reciprocal lattice for several data sets that I have collected. (The data have been indexed, integrated and scaled with Denzo and Scalepack.) I was wondering if anyone could offer some advice on what might be the best and/or most practical way to do this? I know that there are several programs out there that can generate sections (i.e. 0,k,l) of the reciprocal lattice, such as LABELIT and xrayplot. Are there any other options for doing this, perhaps within ccp4 and/or phenix? I once saw someone give a presentation and they had a little video that showed a three dimensional section of the reciprocal lattice rocking back and forth, which was really cool. I liked this because I felt like it gave a much more holistic representation as opposed to viewing a bunch of individual sections. I don't know if there is an easy way to do this, or if this person somehow managed to create this 3D depiction from a series of sections. Any tips or recommendations would be appreciated. Thanks, Mike -- Michael C. Thompson Graduate Student Biochemistry & Molecular Biology Division Department of Chemistry & Biochemistry University of California, Los Angeles miket(a)chem.ucla.edu

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adding hydrogens -> increasing clash score
by Tatyana Sysoeva 05 Aug '11

05 Aug '11

Hi! I have probably a very naive question - when one includes hydrogens into a refinement of a model build with data at ~3.6A clash score should not go up? I mean I am including hydrogens for a reason of improving the model quality when I cannot fit the sidechains into some density, etc. Can it be true that using default 3 macrocycles on a changed (reduced) model is not enough to minimize it? Thanks, Tanya

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Alternate occupancies
by Yuri 04 Aug '11

04 Aug '11

Dear all, If tell phenix.refine to do occupancy refinement on resname HOH, will it still perform the default refinement for residues with alternate conformers? -- Yuri Pompeu

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how to apply phi/psi helical restraints
by Daqi Tu 03 Aug '11

03 Aug '11

Hi, I was trying to restrain a relatively mobile region of my structure to be helical using Phenix secondary structure restraints. The result is very bad. It forces the N-O distance to be about 3A, but the phi/psi angles are all ugly. What is the way in Phenix I can apply phi/psi restraints just like in the old CNS, which had always worked nicely? Thank you. Daqi Tu

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phenix.mr_rosetta
by Andreas Förster 02 Aug '11

02 Aug '11

Dear all, I've made the frightening plunge into the cold waters of Rosetta (3.3 this time) again, with an eye on using it with Phenix, and am sharing the joy. Things work, but: - Download rosetta_source and rosetta_database separately. The bundle doesn't contain all the files. - Compilation fails on RHEL 6.1 (gcc 4.5 issue) but sails on RHEL 5.5. - $PHENIX_ROSETTA_PATH must point to the Rosetta installation directory (where rosetta_source and rosetta_database sit). Don't be misled by the phenix.mr_rosetta documentation into setting $PHENIX_ROSETTTA_PATH (triple T). - all directories in the Rosetta installation must be made accessible to users find $PHENIX_ROSETTA_PATH -type d -exec chmod 755 '{}' \; Hope that helps someone. Andreas -- Andreas Förster, Research Associate Paul Freemont & Xiaodong Zhang Labs Department of Biochemistry, Imperial College London http://www.msf.bio.ic.ac.uk

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new optimize weight
by daqi tu 02 Aug '11

02 Aug '11

Hi, With Phenix dev-836, when optimize_xyz_weight and optimize_adp_weight are set to true, where can I find the optimal weights so I can directly put into the next run to save time (i.e. without optimizing any more). Previously it is a scale factor I can use for fix_wxc for example. But right now I can only see a weight factor. Thanks. Daqi

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Re: [phenixbb] Third issue of Computation Crystallography Newsletter - Volume 2, Number 2
by Frank von Delft 01 Aug '11

01 Aug '11

Hi, just scanned through the article on automatic weight adjustment. If I had to summarise figures 1 and 2, I'd have to conclude that the latest weight optimization only occasionally produces better results than not doing it (fig 2); and that therefore the old optimization was considerably worse than doing nothing at all. Or have I misinterpreted it? Cheers phx On 28/07/2011 19:59, Nigel Moriarty wrote: > Dear Colleagues, > > I am pleased to announce the publication of the third issue of the > Computational Crystallography Newsletter: > > http://www.phenix-online.org/newsletter/ > > A listing of the articles and short communications is given below. > Please note that the newsletter accepts articles of a general nature > of interest to all crystallographers. Please send any articles to me > at > NWMoriarty(a)lbl.gov noting that there is a Word Template on the website > to streamline production. > > Articles > -------- > > Improved target weight optimization in phenix.refine > Mite-y lysozyme crystal and structure > > > Short communications > -------------------- > > A lightweight, versatile framework for visualizing reciprocal-space data > An extremely fast spotfinder for real-time beamline applications > Hints for running phenix.mr_rosetta > > > Cheers > Nigel >

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