- phenixbb - phenix-online.org

phenix.refine problems with my pdb
by Matthew Bowler 15 Mar '07

15 Mar '07

Dear All, I am trying to run phenix.refine but I keep getting the message: Sorry: Fatal problems interpreting PDB file: Number of atoms with unknown nonbonded energy type symbols: 308 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. I have run my ligands through elbow and used the output .cif but I still get the same message. I can find no info on this problem in the manual or the BB, 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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Two groups per residue and multiple trajectories for simulated annealing
by Stephen Graham 02 Mar '07

02 Mar '07

Hi all, I am taking my first tentative steps into the world of phenix.refine with a somewhat problematic 3 A data set and I had a few questions that Google couldn't answer. I am running phenix.refine version 1.24.1b (intel-linux-2.6) from the command line. Firstly, is it possible to do 'grouped' adp refinement with 2 groups per residue (like the good old bgroup.inp of CNS)? Secondly, is it possible to specify multiple starting trajectories for simulated annealing? I often find it handy to do 10 runs of simulated annealing and overlay the output co-ordinates to see where the 'wobbly' bits are. Lastly, can the latest version of phenix.refine do SA omit maps? Thanks, Stephen P.S. My .def file is the default (from phenix.refine --dry-run) w/ the following changes: 86,87c86,87 < refine_adp_individual = True < refine_adp_group = False --- > refine_adp_individual = False > refine_adp_group = True 92c92 < simulated_annealing = False --- > simulated_annealing = True -- Dr Stephen Graham Nuffield Medical Fellow Division of Structural Biology Wellcome Trust Centre for Human Genetics Roosevelt Drive Oxford OX3 7BN United Kingdom Phone: +44 1865 287 549

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Phased anomalous difference map
by Luca Jovine 28 Feb '07

28 Feb '07

Hello, Is it possible to calculate a phased anomalous difference map with phenix.refine? Thanks, Luca

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Re: [phenixbb] phenix.refine crash
by Ralf W. Grosse-Kunstleve 25 Feb '07

25 Feb '07

> Anyone has any idea what is happening? Thanks. It is a bug that we've fixed already. We will release a new cci apps in the next couple of days that will include the fix. In the meantime, could you try removing the ANISOU cards (grep -v ANISOU xxx.pdb)? I think that should work around the problem. Ralf

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Re: [phenixbb] input HA
by Tom Terwilliger 13 Feb '07

13 Feb '07

Hi Morton, I'm sorry to make it difficult! Here are 2 formats that should work: 1. PDB format (I'm not sure why the one from cns failed...can you send me a line or two from that so I can make it work?): HETATM 1 SE SE 3 73.920 0.324 3.857 0.92 54.60 Se HETATM 2 SE SE 4 39.591 8.262 2.158 0.55 60.00 Se 2. Plain fractional xyz, with or without the word "xyz". For example see: $PHENIX/examples/gene-5-mad/sites.xyz : xyz 0.0271 0.8074 0.0657 xyz 0.0239 0.0116 -0.0965 Please let me know if this doesn't do it! -Tom T At 03:52 AM 2/13/2007, Morten Grøftehauge wrote: >Ok, I give up. > >What is the correct format for a heavy atom file >for AutoSOL? I've tried both the outputs from >FFT, CNS pdbs and sdbs and I've tried just >putting them on a line like you do for SHARP: >ATOM Br - 0.0120 0.5731 0.2740 >but none of them are accepted by Phenix. >Any help please? > >-- >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 ><http://www.bioxray.dk>www.bioxray.dk > >_______________________________________________ >phenixbb mailing list >phenixbb(a)phenix-online.org >http://www.phenix-online.org/mailman/listinfo/phenixbb Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB

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input HA
by Morten Grøftehauge 13 Feb '07

13 Feb '07

Ok, I give up. What is the correct format for a heavy atom file for AutoSOL? I've tried both the outputs from FFT, CNS pdbs and sdbs and I've tried just putting them on a line like you do for SHARP: ATOM Br -0.0120 0.5731 0.2740 but none of them are accepted by Phenix. Any help please? -- 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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CCI Apps
by Noinaj 26 Jan '07

26 Jan '07

Hi, Quick question. I am trying to refine occupancy of a ligand and was attempting to do this using the method outlined under the CCI Apps documentation for phenix.refine. a.. Refinement of one occupancy factor per selected group of atoms (group occupancy refinement): % phenix.refine data.hkl model.pdb strategy=group_occupancies \ refine.occupancies.group="chain A and resid 1"Yet, when I type the commands, I keep getting an error saying that something is wrong with my commands: strategy, group, etc. I have not (at least I don't recall) loading the updated CCI Apps and only have what was installed with Phenix 1.24b installation. Am I doing something wrong here or do I need to update the CCI Apps? Thanks in advance for all feedback! Cheers, Nick ________________________________________ Nicholas Noinaj University of Kentucky School of Medicine Department of Molecular and Cellular Biochemistry Biomedical Biological Sciences Research Building, Rm 236 741 S. Limestone Lexington, Ky 40536 Lab: 859-323-8183 Home: 859-228-0978 noinaj(a)uky.edu www.noinaj.com

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New CCI Apps
by Ralf W. Grosse-Kunstleve 25 Jan '07

25 Jan '07

On behalf of the Phenix development team I'm pleased to announce the release of a new CCI Apps version: http://phenix-online.org/download/cci_apps/ Version 2007_01_24_2154 Simultaneous use of NCS restraints and automatic water picking. Individual anisotropic ADP restraints (similar to SHELXL SIMU). Bug fix in processing of multiple apply_cif_link blocks applied to the same residue. Send bug reports to: bugs(a)phenix-online.org For help write to: help(a)phenix-online.org

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questions
by Jianghai Zhu 17 Jan '07

17 Jan '07

Hi, Got some questions in using phenix.refine. 1) Can phenix.refine use the ligand library generated by refmac5? 2) How do I use elbow to generate the ligand library when I have more than one kind of ligands? When I used --residue=xxx more than once, elbow will only generated library for the last ligand. If I use elbow multiple times to generate multiple libraries, how do I read the libraries in? Should I combine them to one file? 3) When I ran phenix.refine, I found the following message in the log. Number of residues, atoms: 32, 418 Unusual residues: {'NAG': 22, 'MAN': 10} Classifications: {'undetermined': 32} Link IDs: {None: 31} Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 64 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 32 Number of residues, atoms: 18, 28 Unusual residues: {'GOL': 2, ' MG': 2, ' CA': 14} Classifications: {'undetermined': 18} Link IDs: {None: 17} I already gave the cif library for NAG. Looks like nothing happened. How come phenix.refine doesn't recognize Glycerol, Mg, and Ca? 4) The refinement (TLS + ML + B individual) went through, I got reasonable R, Rfree, rmsdBOND, rmsdANGLE. But the B factors are pretty low. The B factor of the backbone is much lower than the side chain, some have numbers like 4. Some metal atoms also have B factors around 4. What did I do wrong? Thanks. Jianghai

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Re: [phenixbb] phenix.hyss
by Ralf W. Grosse-Kunstleve 17 Jan '07

17 Jan '07

Hi Jianghai, I think the large memory consumption is due to the large number of triplet phase relations. Using the --real_space_squaring option may help. > The MAD data only goes to 4 A. I tried SOLVE and based on the CC > table output from SOLVE, the anomalous signal goes to 4.3 A. I > believe the cut of CC in SOLVE is 0.3. Unfortunately, the native > data is not isomorphous. Finding 50 Se given only 4.3 A resolution is difficult. I'm sorry to say I'm not very hopeful, but I'd try all tools out there. I'd also play with the resolution cutoff. hyss used 4 A in your case. I'd try 4.5 and maybe even all cutoffs 4.4, 4.3, 4.2, 4.1 if you can afford the CPU time, with --real_space_squaring first, without it if nothing worked still. Another question is the space group. You cannot distinguish I222 and I212121 from the systematic absences. Are you certain it is I212121? To find a cluster, lower the resolution significantly. I've had success with 6 A cutoff (--resolution=6). The atom type doesn't really matter, Ta should be fine. If it works, hyss will give you atoms around the centers of the clusters. You have to fit the whole cluster yourself. I'm not sure about the best approach for this (inspecting the map with coot and place the cluster manually?). Maybe someone else can help? How many clusters do you expect? In general, the more you expect the more data you need. I.e. a 6 A cutoff may work for finding a couple of sites, but for say 10 sites you'd need 5 A. -- These numbers are just to convey the idea. What works exactly depends highly on the available data. Hope this helps. Cheers, Ralf

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Re: [phenixbb] phenix.hyss
by Ralf W. Grosse-Kunstleve 17 Jan '07

17 Jan '07

Hi Jianghai, phenix.hyss isn't normally using that much memory. To help me understand what is happening, could you please email me the complete output (I will keep it confidential if you email to rwgk(a)cci.lbl.gov directly). Thanks! Ralf

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mmtbx.twin_map_utils utility
by Jorge Iulek 03 Jan '07

03 Jan '07

Hallo, This must be a naive question, but following Dr. Zwart's previous post and as I found in the web (http://www.phenix-online.org/phenix_wiki/mmtbx.twin_map_utils) this should be a utility to calculate a detwinned map. I just installed phenix and everything seemed to be fine during installation. But, where is this utility ? I cannot find it. Thanks, *********************************************************************** Prof. Jorge Iulek, Ph. D. Protein Purification and 3D Structure Determination Group State University of Ponta Grossa Telephone: ++ 55 - 42 - 3220-3062 Fax: ++ 55 - 42 - 3220-3262 iulek(a)uepg.br iulek(a)interponta.com.br *********************************************************************** !!!!!!!!!!!!!!!!!!!!!!!!!!Hi Brian, There are map utilities for twinned data indeed. mmtbx.twin_map_utils carries out refinement of the overall, anisotropic scale, bulk solvent parameters and twin fraction. It spits out the maps afterwards. Unfortunately, refniement against twinned data is not yet fully implemented in phenix.refine but we are working on that. HTH Peter > i see there are map utilities for twinned data. > > but before i go try refinement of a twin - will phenix.refine refine > against twinned data? > > if so, is alpha determined each time, thus, alpha is not specified > in the > .def? > > -bryan > _______________________________________________ > phenixbb mailing list > phenixbb at phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb > -- Esta mensagem foi verificada pelo sistema de antivírus e acredita-se estar livre de perigo.

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full omit maps
by Miguel Ortiz Lombardia 29 Dec '06

29 Dec '06

-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hello everyone, I'm trying to obtain a full omit map as it was described by Tom Terwilliger in a previous post: http://www.phenix-online.org/pipermail/phenixbb/2006-October/000108.html However, when I run the AutoBuild strategy asking for no rebuilding / no refinement all I get in the FULL_OMIT directory is a collection of pdb files named 'overall_best.pdb_OMIT_REGION_x' where 'x' correspond to each of the 'omit regions'. But I get no 'resolve_composite_map.mtz' whatsoever. Surely I'm missing something. I would appreciate your guidance. Have all of you an excellent year 2007! All the best, Miguel - -- Miguel Ortiz Lombardía Centro de Investigaciones Oncológicas C/ Melchor Fernández Almagro, 3 28029 Madrid, Spain Tel. +34 912 246 900 Fax. +34 912 246 976 email: molatwork(a)yahoo.es www: http://www.ysbl.york.ac.uk/~mol/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Le travail est ce que l'homme a trouvé de mieux pour ne rien faire de sa vie. (Raoul Vaneigem) -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2.2 (GNU/Linux) iD8DBQFFlNB7F6oOrDvhbQIRAuBpAJwK4/+sj+5PowBBIvNVE0Tvyin7wwCdHFOS QHrtAM+9afN+2RTGshFB8KU= =IXga -----END PGP SIGNATURE-----

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Re: [phenixbb] CCI apps bundles upgrading
by Ralf W. Grosse-Kunstleve 20 Dec '06

20 Dec '06

Hi Miguel, Thanks for asking the question! I just added this information to the CCI Apps download page: Please do NOT install CCI Apps inside an existing Phenix installation. It is best to install the CCI Apps bundle in a new, separate, empty directory. To override the Phenix commands with more recent equivalents in CCI Apps (e.g. phenix.refine), source cci_apps_build/setpaths.csh AFTER source phenix_env. Sorry for not explaining this earlier. It is just one of the things we don't usually think about as developers. Please let us know if there are other issues like this. Cheers, Ralf

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CCI apps bundles upgrading
by Miguel Ortiz Lombardia 20 Dec '06

20 Dec '06

-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear all, This is a pretty newbie question. I have phenix installed at: /usr/local/phenix-1.24.1b and have downloaded the new version of the CCI Apps. I would like to install/upgrade them in my current installation (I have a backup, of course ;-) Should I simply run: python /PATH-TO/cctbx_sources/libtbx/configure.py phenix in the /usr/local/phenix-1.24.1b directory and then do the: source setpaths.csh libtbx.scons or it should be done differently to keep the phenix installation working? Thank you! Cheers, Miguel - -- Miguel Ortiz Lombardía Centro de Investigaciones Oncológicas C/ Melchor Fernández Almagro, 3 28029 Madrid, Spain Tel. +34 912 246 900 Fax. +34 912 246 976 email: molatwork(a)yahoo.es www: http://www.ysbl.york.ac.uk/~mol/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Le travail est ce que l'homme a trouvé de mieux pour ne rien faire de sa vie. (Raoul Vaneigem) -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2.2 (GNU/Linux) iD8DBQFFiVtPF6oOrDvhbQIRAkcKAJ414Qrsa+8DSj67uFQ6gv56Sc7TRQCfY8xG 7jXKhu+xv6nCc90xYjXt0T8= =2vZq -----END PGP SIGNATURE-----

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Anisotropic ADP
by James Fraser 17 Dec '06

17 Dec '06

Hello, We've just started using phenix.refine and I'm a bit confused about whether anisotropic ADP's are actually being used or not. On the wiki (http://www.phenix-online.org/phenix_wiki/phenix.refine) it says: << phenix.refine is the macromolecular refinement engine of the Phenix suite. It features * Individual as well as grouped B factor refinement * Anisotropic or isotropic+anisotropic B factor refinement * TLS refinement >> However, the documentation says (http://www.phenix-online.org/download/documentation/phenix/phenix/structure…): << Current limitations * No restrained individual anisotropic ADP refinement >> In my .def file I can set: adp { individual { isotropic = None anisotropic = chain a force_all_to_be_refined_isotropically = True } and get ANISO lines in my output pdb. But I'm confused as to whether this is actually refining with individual anisotropic b's for chain a (analagous to refining with anisotropic temperature factors in refmac). Should I be resetting the force_all... to false? Can someone with more knowledge clarify this? Thanks, the program seems to be working great otherwise! James Alber Lab UC Berkeley

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Re: [phenixbb] questions / TLS+NCS bug
by Pavel Afonine 15 Dec '06

15 Dec '06

Hi Jianghai, Thanks for the .log file ! I looked at it and now I think I now what's the problem: this is the bug in phenix.refine that we will fix for the next release. The bug arises when you try to refine using TLS and NCS at once. Sorry for this. The possible solution is to split your refinement into 2 parts: 1) First, refine coordinates and isotropic B-factors. Use NCS restraints. DO NOT refine TLS. 2) At the end, as the final tune up, refine ONLY isotropic B-factors + TLS and do not refine coordinates. For this run, please REMOVE all NCS information (NCS selections) from the command file. This refinement run should be the final one. Once again, sorry for the inconvenience. This will be fixed in the next release of CCI APPS and PHENIX. Once this fixed, you will be able to run everything in "one go" and in any combination. Please let me know if what I suggested helped you. Any further questions are welcome! Cheers, Pavel. Jianghai Zhu wrote: > Here is the log file. Thanks. > > Jianghai > > = > ------------------------------------------------------------------------ > > > > On Dec 14, 2006, at 12:50 PM, Pavel Afonine wrote: > >> Hi Jianghai, >> >> could you please send us .log file from your refinement run, so we >> can analyze what's going on. >> >> In general, "bad" B-factors can be: >> - misplaced model; >> - inadequate TLS model (= domains chosen for TLS do not correspond to >> the reality). >> >> If you are using like 2 months old or older version of phenix.refine, >> you may want to get the latest CCI APPS since we made lots of >> improvements. Just goto http://www.phenix-online.org/download/cci_apps/ >> >> Pavel. >> >> >> Jianghai Zhu wrote: >>> The resolution is 2.5 A. The wilson B is about 50. I know B factor >>> of the backbone is lower than that of the sidechian. But a B factor >>> like 4 is definitely wrong. >>> >>> Jianghai >>> >>> >>> On Dec 14, 2006, at 12:11 PM, Peter Zwart wrote: >>> >>>> >>>>>> 4) The refinement (TLS + ML + B individual) went through, I got >>>>>> reasonable R, Rfree, rmsdBOND, rmsdANGLE. But the B factors are >>>>>> pretty low. The B factor of the backbone is much lower than the >>>>>> side >>>>>> chain, some have numbers like 4. Some metal atoms also have B >>>>>> factors around 4. What did I do wrong? >>>> >>>> What is the resolution of your data? >>>> >>>> Backbone B-s usually are lower than the main chain. >>>> >>>> What is the Wilson B value reported by phenix.refine? >>>> You could re-refine and randomize all B-values and see what happens (I >>>> have to get back to you to to get the exact command for this). >>>> Maybe it >>>> is useful to obtain a copy of the latest verison of phenix.refine by >>>> downloading cci_apps from our server http://www.phenix-online.org. >>>> >>>> >>>> If your B-values still come out lowish, try growing crystals that >>>> do not >>>> diffract very well, that usually does the trick. >>>> >>>> HTH >>>> >>>> Peter >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> _______________________________________________ >>>> phenixbb mailing list >>>> phenixbb(a)phenix-online.org <mailto:[email protected]> >>>> http://www.phenix-online.org/mailman/listinfo/phenixbb >>> >>> ------------------------------------------------------------------------ >>> _______________________________________________ >>> phenixbb mailing list >>> phenixbb(a)phenix-online.org >>> http://www.phenix-online.org/mailman/listinfo/phenixbb >>> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org <mailto:[email protected]> >> http://www.phenix-online.org/mailman/listinfo/phenixbb > > =

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Re: [phenixbb] questions
by Ralf W. Grosse-Kunstleve 14 Dec '06

14 Dec '06

> 3) When I ran phenix.refine, I found the following message in the log. > > Number of residues, atoms: 32, 418 > Unusual residues: {'NAG': 22, 'MAN': 10} > Classifications: {'undetermined': 32} "Unusual" means "not peptide, rna/dna, or water". It is just for information. If phenix.refine cannot find matching CIF restraint definitions, it will report "Unknown residues". Ralf

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NCS in phenix.refine
by Alessandro S. Nascimento 13 Dec '06

13 Dec '06

Hi all, I've searched in phenix manuals but I didn't find how to deal with ncs in parameter file. Also, how to prepare simulated annealing keeping ncs restraints? Is it already possible in 1.24b version? Any idea? thanks, - alessandro

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Maybe a bug?
by Zhongli Cui 22 Nov '06

22 Nov '06

Phenix is a quite useful suite in solving protein structure. But I met a problem during running phenix1.24.1b on a suse 10.1 environment. When I try to load pdb file from the window, the phenix GUI will close automatically. But it runs OK, if I input the file name manually into the window.

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refining a twin
by Bryan W. Lepore 21 Nov '06

21 Nov '06

i see there are map utilities for twinned data. but before i go try refinement of a twin - will phenix.refine refine against twinned data? if so, is alpha determined each time, thus, alpha is not specified in the .def? -bryan

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HA clusters
by Morten Grøftehauge 14 Nov '06

14 Nov '06

Hi, This is probably a stupid question but how do I tell AutoSol to look for a heavy-atom cluster rather than individual atoms? Or should I just find the cluster as a superatom in CNS and input the refined co-ordinates? Thanks, -- 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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fixing atoms during refinement
by Gregers Andersen 02 Nov '06

02 Nov '06

Is there anyway through selection to fix selected atoms during minimisation/sim annealing in phenix.refine? Gregers Rom Andersen Associate Professor, Ph.D. Dep. Molecular Biology Gustav Wiedsvej 10C DK8000 Aarhus C Denmark phone +4589425024 fax +4586123178 <http://www.bioxray.dk/research_gra_uk.php> http://www.bioxray.dk/research_gra_uk.php Please notice new email: <mailto:[email protected]> gra(a)mb.au.dk

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a few questions
by Jianghai Zhu 23 Oct '06

23 Oct '06

Hi All, I have a few questions about phenix.refine and I couldn't find the answer in the manual. 1) How to generate the ligand library in phenix.refine? 2) Can phenix.refine calculate an OMIT COMPOSITE map? 3) When I used ML as the target, I couldn't find the output of LLG or similar number in the log file. How do I know the refinement is converged? 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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a few questions
by Jianghai Zhu 22 Oct '06

22 Oct '06

Hi All, I have a few questions about phenix.refine and I couldn't find the answer in the manual. 1) How to generate the ligand library in phenix.refine? 2) Can phenix.refine calculate an OMIT COMPOSITE map? 3) When I used ML as the target, I couldn't find the output of LLG or similar number in the log file. How do I know the refinement is converged? 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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Phenix 1.24 and Fedora Core 5_64
by Nicholas Noinaj 09 Oct '06

09 Oct '06

Hi, I have loaded PHenix 1.24 onto a system with Fedora Core 5 (ix86_64). THe computer has an AMD X2_64 4400+ processor, 2 GB RAM, 3X120GB Sata HDs, ASUS A8N-Sli Premium Mobo, and an Nvidia 7600 GT graphics card. When I install PHenix, everything seems to load okay, except it seems to take a bit longer to install than with RHEL3 did, stalling for bit on one of the modules (sorry, can't remember which one exactly). Then after a while, the installation completes without any errors and I setup the environment as instructed for /bin/bash. I then type [phenix] to start the program, but again nothing happens for a very long time (30 minutes or more), and then the Phenix interface finally loads. But then, everything is very sluggish and takes a very long time to load or even stops responding (setup/parameter windows in particular). I have installed Phenix 1.24 on RHEL3 and not experienced any of these problems, so I am a bit clueless. FUrther, I am a Linux 'newbie' and this was my first time installing Fedora Core 5 (64), so it is possible that i haven't installed everything that Phenix needs, yet I did not experience any problems at all with the FC5 installation, ran smoothly. If you have any suggestions or insights as to what my problem or mistake may be, I thank you in advance for your feedback and assistance. I am eager to get Phenix purring away on my latest PC. Cheers, Nick the environment as instructed for /bin/bash. I then type [phenix] to start the program, but again nothing happens for a very long time (30 minutes or more), and then the Phenix interface finally loads. But then, everything is very sluggish and takes a very long time to load or even stops responding (setup/parameter windows in particular). I have installed Phenix 1.24 on RHEL3 and not experienced any of these problems, so I am a bit clue ________________________________________ Nicholas Noinaj University of Kentucky College of Medicine Department of Molecular and Cellular Biochemistry The Center for Structural Biology Biomedical Biological Sciences Research Building, Rm 236 741 S. Limestone Lexington, Ky 40536 Lab: 859-323-8183 Cell: 859-893-4789 Home: 859-228-0978 noinaj(a)uky.edu noinaj.com

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Re: [phenixbb] Solvent in Auto_Build
by Thomas C. Terwilliger 10 Sep '06

10 Sep '06

Hi Jeff, I think if you edit the file to replace 'ATOM ' with 'HETATM' for all the HOH records then it should work. Please let me know if it doesn't! -Tom T > Dear Dr. Adams, and/or other Phenix experts, > > > > I have done water-picking in CNS and some refinement in Refmac-5 in > ccp4 and subsequent manual adjustments of waters in Coot and O. I have > discovered that CNS seems to like the format 'OH2 TIP' for listing waters, > whereas refmac only likes HOH. When I then run Auto_Build in the Phenix > GUI, I get the following error message: > > > > Input failed > > Sorry, the PDB file /path/filename.pdb has an incomplete residue (or > conformer/residue combination) in conformer ' ' chain S residue HOH 733 > because the conformer is missing the following main chain atoms: [ 'N', > 'CA', 'C' ]. > > > > The first water in my pdb file is indeed the one in question above. > Apparently Phenix is thinking that this water should be a protein residue > instead of solvent. Can anyone help me with this and tell me what I need > to > edit in the pdb file so that Phenix recognizes it as solvent instead of > protein, or do I need to delete all waters and repick them in Phenix. I > have tried changing the segid to from A to S with no success. > > > > Many Thanks, > > > > Jeff B. > > > > > > > > > > > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb >

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Solvent in Auto_Build
by Jeff Bush 10 Sep '06

10 Sep '06

Dear Dr. Adams, and/or other Phenix experts, I have done water-picking in CNS and some refinement in Refmac-5 in ccp4 and subsequent manual adjustments of waters in Coot and O. I have discovered that CNS seems to like the format 'OH2 TIP' for listing waters, whereas refmac only likes HOH. When I then run Auto_Build in the Phenix GUI, I get the following error message: Input failed Sorry, the PDB file /path/filename.pdb has an incomplete residue (or conformer/residue combination) in conformer ' ' chain S residue HOH 733 because the conformer is missing the following main chain atoms: [ 'N', 'CA', 'C' ]. The first water in my pdb file is indeed the one in question above. Apparently Phenix is thinking that this water should be a protein residue instead of solvent. Can anyone help me with this and tell me what I need to edit in the pdb file so that Phenix recognizes it as solvent instead of protein, or do I need to delete all waters and repick them in Phenix. I have tried changing the segid to from A to S with no success. Many Thanks, Jeff B.

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Re: [phenixbb] phenixbb Digest, Vol 10, Issue 1
by Pramod Kumar JRF 05 Sep '06

05 Sep '06

Hi I am running structure solution strategy- solve MAD and 'top' is also doesnot shows that anything is running. and also 'Task' is also never appered on the taskbar alongwith wizards and strategies. thanks in advance Pramod Kumar, c/o Dr. Shekhar C. Mande Lab of structural biology Center for DNA Fingerprinting and Diagnostics ECIL Road, Nacharam, Hyderabad-500076 India On Fri, 1 Sep 2006 phenixbb-request(a)phenix-online.org wrote: > Send phenixbb mailing list submissions to > phenixbb(a)phenix-online.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.phenix-online.org/mailman/listinfo/phenixbb > or, via email, send a message with subject or body 'help' to > phenixbb-request(a)phenix-online.org > > You can reach the person managing the list at > phenixbb-owner(a)phenix-online.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of phenixbb digest..." > > > Today's Topics: > > 1. Strategies is not working on IRIX (Pramod Kumar JRF) > 2. Re: Strategies is not working on IRIX (Paul Adams) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 1 Sep 2006 08:51:24 -0700 > From: Pramod Kumar JRF <pramod(a)cdfd.org.in> > Subject: [phenixbb] Strategies is not working on IRIX > To: phenixbb(a)phenix-online.org > Message-ID: > <Pine.SGI.4.44.0609010841320.231393-100000(a)www.cdfd.org.in> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi > I have installed the IRIX version of the phexinx1.24b.I am able to run > the wizards on my sgi but not strategies. Even after several hours its not > turning green,which is an indication that its not running.what could be > the problem? > > thanks in advance > > With regards > Pramod Kumar, > c/o Dr. Shekhar C. Mande > Lab of structural biology > Center for DNA Fingerprinting and Diagnostics > ECIL Road, Nacharam, > Hyderabad-500076 > India > > > > > > > ------------------------------ > > Message: 2 > Date: Fri, 01 Sep 2006 08:58:41 -0700 > From: Paul Adams <PDAdams(a)lbl.gov> > Subject: Re: [phenixbb] Strategies is not working on IRIX > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Message-ID: <44F858B1.3000507(a)lbl.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi, > > which strategy are you trying to run. Does 'top' show anything running? > > Cheers, > Paul > > Pramod Kumar JRF wrote: > > Hi > > I have installed the IRIX version of the phexinx1.24b.I am able to run > > the wizards on my sgi but not strategies. Even after several hours its not > > turning green,which is an indication that its not running.what could be > > the problem? > > > > thanks in advance > > > > With regards > > Pramod Kumar, > > c/o Dr. Shekhar C. Mande > > Lab of structural biology > > Center for DNA Fingerprinting and Diagnostics > > ECIL Road, Nacharam, > > Hyderabad-500076 > > India > > > > > > > > > > _______________________________________________ > > phenixbb mailing list > > phenixbb(a)phenix-online.org > > http://www.phenix-online.org/mailman/listinfo/phenixbb > > -- > Paul Adams > Senior Staff Scientist, Physical Biosciences Division > Head, Berkeley Center for Structural Biology > Deputy Principal Investigator, Berkeley Structural Genomics Center > > Building 64, Room 248 > Tel: 510-486-4225, Fax: 510-486-5909 > http://cci.lbl.gov/ > > Lawrence Berkeley Laboratory > 1 Cyclotron Road > BLDG 64R0121 > Berkeley, CA 94720, USA. > -- > > > ------------------------------ > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb > > > End of phenixbb Digest, Vol 10, Issue 1 > *************************************** >

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Re: [phenixbb] Phenix 1.24.1 update/reinstall
by Petrus H Zwart 02 Sep '06

02 Sep '06

No way to update, just reinstall from scratch. Remove the sourcing of the phenix_env file from the .cshrc file (or so) and replace iot with what the phenix installer tells you. You can leave the old phenix sources sitting on your disc for senstimental reasons, or just remove it. A small tip, source your phenix distribution after you source ccp4. This will ensure that the most upto date version of various cctbx command line utilities will be used (otherwise you might have to call mmtbx.xtriage_1.24.1b instead of mmtbx.xtriage) HTH Peter Hi, i have Phenix 1.1 installed on a Linux workstation and would like to update it to Phenix 1.24.1. Is there a way to just update the old version or do I need to uninstall Phenix 1.1 and then install Phenix 1.24.1? If I need to uninstall Phenix 1.1, what is the best approach to accomplish this (sorry, Linux newbie)? Thanks in advance for all your feedback! Cheers, Nick ________________________________________ Nicholas Noinaj University of Kentucky School of Medicine Department of Molecular and Cellular Biochemistry Biomedical Biological Sciences Research Building, Rm 236 741 S. Limestone Lexington, Ky 40536 Lab: 859-323-8183 Home: 859-228-0978 noinaj(a)uky.edu www.noinaj.com _______________________________________________ phenixbb mailing list phenixbb(a)phenix-online.org http://www.phenix-online.org/mailman/listinfo/phenixbb

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Phenix 1.24.1 update/reinstall
by Noinaj 02 Sep '06

02 Sep '06

Hi, i have Phenix 1.1 installed on a Linux workstation and would like to update it to Phenix 1.24.1. Is there a way to just update the old version or do I need to uninstall Phenix 1.1 and then install Phenix 1.24.1? If I need to uninstall Phenix 1.1, what is the best approach to accomplish this (sorry, Linux newbie)? Thanks in advance for all your feedback! Cheers, Nick ________________________________________ Nicholas Noinaj University of Kentucky School of Medicine Department of Molecular and Cellular Biochemistry Biomedical Biological Sciences Research Building, Rm 236 741 S. Limestone Lexington, Ky 40536 Lab: 859-323-8183 Home: 859-228-0978 noinaj(a)uky.edu www.noinaj.com

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Strategies is not working on IRIX
by Pramod Kumar JRF 01 Sep '06

01 Sep '06

Hi I have installed the IRIX version of the phexinx1.24b.I am able to run the wizards on my sgi but not strategies. Even after several hours its not turning green,which is an indication that its not running.what could be the problem? thanks in advance With regards Pramod Kumar, c/o Dr. Shekhar C. Mande Lab of structural biology Center for DNA Fingerprinting and Diagnostics ECIL Road, Nacharam, Hyderabad-500076 India

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Re: [phenixbb] phase extension through phenix
by Tom Terwilliger 11 Aug '06

11 Aug '06

Hi Pramod, >I have one more question. Is any way in phenix GUI through which i can do >phasing to lowere resolution, further phase extension to higher >resolution? Becouse, my SAD data with single SeMet in whole protein of >3.5 Ang which have somewhat better phases and FOM at 5.0 ang resolution >than 3.5 Ang resolution. Is it possible through phenix? >If anybody have any one can help me? In the version you have, unfortunately the AutoSol keywords res_phase and resolution do almost the same thing, so you cannot do what you are asking for. This is fixed for the next version. An update patch will be available shortly to do it as well. I'm sorry for the problem! -Tom T Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.tbgenomics.org

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SAD and autosol
by Tom Terwilliger 11 Aug '06

11 Aug '06

Hi Pramod, >Hi all I am new user of the phenix. I am using autosol for the SAD data of >the 3.5 Ang of resolution data of spacegroup P42212. After running autosol >with all inputs , during Hyss autosol is not able to move forard with >display of followimg information: > > >Top solution : # 2 Dataset #1 >score: -1000 Fom: 0.19 sites:1 > > >Failed to carry out Autosol_score_ha_solutions: >list index out of range >STEP: Autosol_score_ha_solutions I'm sorry about this problem. I haven't seen it before, and I would like to track it down. I assume you are using version 1.24.1b, is that correct? If you would like to send me the data for this (as a .tar or .tgz file, renamed to ".txt") I will try it out on my computer. All the best, Tom T Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.tbgenomics.org

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phase extension through phenix
by Pramod Kumar JRF 11 Aug '06

11 Aug '06

Hi all I have one more question. Is any way in phenix GUI through which i can do phasing to lowere resolution, further phase extension to higher resolution? Becouse, my SAD data with single SeMet in whole protein of 3.5 Ang which have somewhat better phases and FOM at 5.0 ang resolution than 3.5 Ang resolution. Is it possible through phenix? If anybody have any one can help me? Thanks in advance. Pramod Kumar, c/o Dr. Shekhar C. Mande Lab of structural biology Center for DNA Fingerprinting and Diagnostics ECIL Road, Nacharam, Hyderabad-500076 India

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SAD and autosol
by Pramod Kumar JRF 11 Aug '06

11 Aug '06

Hi all I am new user of the phenix. I am using autosol for the SAD data of the 3.5 Ang of resolution data of spacegroup P42212. After running autosol with all inputs , during Hyss autosol is not able to move forard with display of followimg information: Top solution : # 2 Dataset #1 score: -1000 Fom: 0.19 sites:1 Failed to carry out Autosol_score_ha_solutions: list index out of range STEP: Autosol_score_ha_solutions Thanks in advance Pramod Kumar, c/o Dr. Shekhar C. Mande Lab of structural biology Center for DNA Fingerprinting and Diagnostics ECIL Road, Nacharam, Hyderabad-500076 India

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a few questions
by Jianghai Zhu 06 Aug '06

06 Aug '06

Hi all, I have a structure refined to 2.5 A. After simulated annealing (start temp = 5000, cool rate = 25, final temp = 100, include TLS refinement and NCS restraint), my R and Rfree are 24.6% and 28.7% respectively. I then turned off the SA in the generated def file and carried on the combined refinement. My R and Rfree went up to 25% and 29.2% respectively. Why did the Rfree go up after refinement? In the remarks of the output pdb file, I have one line, "REMARK twinned : True". What does this mean? The RMSD of bonds and angles after either SA or combined refinement are about 0.006 and 0.851 respectively. Don't you guys think the geometry restraints are too tight? How do I change the weight in PHENIX? 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: 618-278-3030 +++++++++++++++++++++++++++++++

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Autobuild peptide?
by ckielkop 02 Aug '06

02 Aug '06

Hi, We have a molecular replacement RNA structure with a bound peptide. I'd like phenix autobuild the peptide, because only a portion of it is bound and we'd like an unbiased, silicon opinion about what that portion is. It's not clear to me how to proceed with this in phenix- we have a beautiful electron density map from CNS, coordinates for the RNA portion, and peptide sequence. Thanks for any guidance! -- Clara L. Kielkopf Assistant Professor Biochemistry and Molecular Biology Johns Hopkins University Rm. W8708 BSPH 615 N. Wolfe St. Baltimore, MD 21205 Ph. 443-287-4546

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Build problems: 1.24.1b on SLES9
by Chris Richardson 01 Aug '06

01 Aug '06

Dear all, I've just been trying to install 1.24.1 beta on a new server running SuSE Linux Enterprise Server 9. The machine's a dual Xeon, so I've been using the 64-bit linux 2.6 build. I'm invoking install with ./install --prefix=/common/app/phenix-1.24.1b Installation fails with the message configuring PHENIX components Error configuring: see /common/app/phenix-installer-1.24.1b/ build-binary/intel-linux-2.6-x86_64/zaltu/log/binary.log for details Looking at the log file, the last few lines are ./iotbx/iotbx/shelx/from_ins.py ./iotbx/iotbx/shelx/write_ins.py ./ccp4io_502_cci/ ./ccp4io_502_cci/lib/ ./ccp4io_502_cci/lib/src/ ./ccp4io_502_cci/lib/data/ ./ccp4io_502_cci/lib/data/symop.lib ./ccp4io_502_cci/CCI_DIFFS python: error while loading shared libraries: libstdc++.so.6: cannot open shared object file: No such file or directory SLES v9 uses libstdc++.so.5. Python works fine on this machine and is linked to libstdc++.so.5. I assume (probably incorrectly) that the error comes from some component of Phenix that is linked to the later version of the library. Does anybody have handy hints for installation on SLES? I would try it with SLES v10, but that would conflict with other packages we have running on that machine. TIA, Chris -- Dr Chris Richardson - sysadmin, Structural Biology Section, icr.ac.uk

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Problems running demo
by Miguel Ortiz Lombardia 01 Aug '06

01 Aug '06

-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear all, Sorry if this kind of problems have been posted before, I tried unsuccessfully to find a relevant FAQ. I'm new to Phenix, so I thought it would be a good idea to run the GUI demo first. I installed, set up the programs and copied the data in a directory and did as instructed in the demonstration sequence page. I find two problems: 1. When I call the GUI I don't see the Tasks tab (well, perhaps not a problem, just a misunderstanding) 2. After I load the AutoSol wizard and press "Continue" the wizard doesn't turn to green. Instead, it remains blue and get this message in the console: (...) SUMMARY Input files dataset #1 peak.sca Creating new Data Storage /home/miguel/tests/phenix_demo/PDS/AutoSol.1 Traceback (most recent call last): File "/usr/local/phenix-1.24.1b/phenix/phenix/pds_server/ProcessMaster.py", line 269, in ? run() File "/usr/local/phenix-1.24.1b/phenix/phenix/pds_server/ProcessMaster.py", line 193, in run tasklist = strategyDataStorage.getObject(ProcessKey) File "/usr/local/phenix-1.24.1b/phenix/phenix/server/PDSClient.py", line 146, in getObject return self.loader(pickle_string) File "/usr/local/phenix-1.24.1b/phenix/phenix/server/PDSClient.py", line 27, in loader self.loader(pickle_string) File "/usr/local/phenix-1.24.1b/phenix/phenix/server/PDSClient.py", line 17, in loader return cPickle.loads(pickle_string) ValueError: could not convert string to float Any ideas of what may be wrong? Cheers, Miguel - -- Miguel Ortiz Lombardía Centro de Investigaciones Oncológicas C/ Melchor Fernández Almagro, 3 28029 Madrid, Spain Tel. +34 912 246 900 Fax. +34 912 246 976 email: molatwork(a)yahoo.es www: http://www.ysbl.york.ac.uk/~mol/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Je suis de la mauvaise herbe, Braves gens, braves gens, Je pousse en liberté Dans les jardins mal fréquentés! Georges Brassens -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.1 (GNU/Linux) iD8DBQFEzgoeF6oOrDvhbQIRAn6SAJ4zmtiWyYJhmB7hdJeEGUp3kr0MtACfYffg ZvyFTX9ExvysvTOav35k0pg= =nS7A -----END PGP SIGNATURE-----

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Re: [phenixbb] (no subject)
by Petrus H Zwart 28 Jul '06

28 Jul '06

The easiest way is to run the AutoBuild wizard. It will do modelbuilding and density modification for you. HTH Peter Zwart ----- Original Message ----- From: sroy(a)mbu.iisc.ernet.in Date: Friday, July 28, 2006 4:57 am Subject: [phenixbb] (no subject) > Hi all, > I am first time using phenix GUI. I have a moleculat > replacementsolution. PDB file contain a polyala model. I want to > do density > modification using resolve in phenix. how to do? > please help > sidhu > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb >

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(no subject)
by sroy＠mbu.iisc.ernet.in 28 Jul '06

28 Jul '06

Hi all, I am first time using phenix GUI. I have a moleculat replacement solution. PDB file contain a polyala model. I want to do density modification using resolve in phenix. how to do? please help sidhu

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Re: [phenixbb] s_annealing within AutoBUILD
by Nicholas Noinaj 15 Jul '06

15 Jul '06

Tom, I know during the first build cycle, it worked. Later on, I noticed that it reset s_annealing to false again, as you probably anticipated. I will make the additional changes in the morning and let you know how it goes. Thanks again! Cheers, Nick -----Original Message----- From: "Thomas C. Terwilliger" <terwilliger(a)lanl.gov> To: "PHENIX user mailing list" <phenixbb(a)phenix-online.org> Date: Fri, 14 Jul 2006 17:18:05 -0600 (MDT) Subject: Re: [phenixbb] s_annealing within AutoBUILD Hi Nick, Great. In testing this, I found there is one more thing to do to make the simulated annealing actually happen: Edit the file $PHENIX/phenix/phenix/autosol/run_phenix_refine.py at line 144 from self.params.refinement.simulated_annealing.do_simulated_annealing=True to: self.params.refinement.main.simulated_annealing=True (don't change the indentation or anything, just the text). Ralf: can you possibly verify that this is the correct current syntax? This will in fact do SA refinement once per build cycle, just as you originally asked for. Thanks! -Tom T > Tom, > > made the changes to AutoBuild.py, works like a charm now! Thanks! > > > > cheers, > Nick > > > > > ----- Original Message ----- > From: "Tom Terwilliger" <terwilliger(a)lanl.gov> > To: "PHENIX user mailing list" <phenixbb(a)phenix-online.org> > Sent: Friday, July 14, 2006 4:58 PM > Subject: Re: [phenixbb] s_annealing within AutoBUILD > > >> Hi Nick, >> >> Oops. I didn't recheck to make sure it comes up. It should have but >> doesn't. I left it off the menu I'm afraid. >> -Tom T >> >> ps. If you want to be adventurous, go to the file >> >> $PHENIX/phenix/phenix/wizards/AutoBuild.py >> >> First copy the file to AutoBuild.py.orig to be safe, then >> >> edit line 3342 from: >> >> 'start_chains_list','two_fofc_in_rebuild','input_labels', >> >> to say instead >> >> >> 'start_chains_list','two_fofc_in_rebuild','input_labels','s_annealing', >> >> and then close the wizard and open it again. This adds s_annealing to >> the >> menu and hopefully should cure the problem. >> >> I'm sorry about that! >> -Tom T >> >> At 04:48 PM 7/14/2006 -0400, you wrote: >>>Tom, >>> >>> I thought that I just overlooked the s_annealing parameter, but this >>>doesn't seem to be the case. I don't seem to have this parameter in my >>>list. I am using the latest version of PHENIX loaded onto a LINUX >>>workstation. >>> >>>Could it be that the parameter is missing or that I may have missed >>>something during the installation, since I am a newbie to Linux? >>> >>>Thanks again in advance for all your help! >>> >>> >>>Cheers, >>>Nick >>> >>> >>> >>> >>> >>>----- Original Message ----- >>>From: "Tom Terwilliger" <terwilliger(a)lanl.gov> >>>To: "PHENIX user mailing list" <phenixbb(a)phenix-online.org> >>>Sent: Friday, July 14, 2006 4:20 PM >>>Subject: Re: [phenixbb] s_annealing within AutoBUILD >>> >>> >>> > Hi Nick, >>> > >>> > Yes, you can modify the parameter "s_annealing" by going to the menu >>> at >>> > the >>> > bottom right corner of the Parameters (inputs) screen labelled >>> > >>> > SET VARIABLE (Advanced users) >>> > >>> > and selecting "s_annealing" >>> > >>> > then click "CONTINUE" and a screen will come up allowing you to >>> choose >>> > Yes >>> > or No to s_annealing. Then when you click CONTIUE the wizard will >>> > continue >>> > whatever it was doing. >>> > >>> > You can set this variable when you are setting up your run; do it any >>> > time >>> > before the last screen comes up. >>> > >>> > All the best, >>> > Tom t >>> > >>> > At 03:54 PM 7/14/2006 -0400, Noinaj wrote: >>> >>Hi, >>> >> >>> >> >>> >>I am running AUTOBUILD on a friend's structure, and noticed in the >>> log >>> >>file the s_annealing parameter set to false. Is it possible to set >>> >>this >>> >>parameter to true when doing an AUTOBUILD run, say to do s_a after >>> each >>> >>build cycle? I have read that I can use phenix.refine at the command >>> >>line >>> >>to run s_annealing, but didn't know if I could modify this option >>> >>within >>> >>the wizards. I checked out the list of parameters which I am allowed >>> >>to >>> >>change, but didn't see s_anneal anywhere. >>> >> >>> >>Thanks for all replies in advance! >>> >> >>> >> >>> >> >>> >>Cheers, >>> >>Nick >>> >> >>> >> >>> >> >>> >> >>> >> >>> >> >>> >> >>> >> >>> >>________________________________________ >>> >> >>> >>Nicholas Noinaj >>> >>University of Kentucky School of Medicine >>> >>Department of Molecular and Cellular Biochemistry >>> >>Biomedical Biological Sciences Research Building, Rm 236 >>> >>741 S. Limestone >>> >>Lexington, Ky 40536 >>> >>Lab: 859-323-8183 >>> >>Home: 859-228-0978 >>> >><mailto:[email protected]>noinaj(a)uky.edu >>> >>www.noinaj.com >>> >> >>> >> >>> >>_______________________________________________ >>> >>phenixbb mailing list >>> >>phenixbb(a)phenix-online.org >>> >>http://www.phenix-online.org/mailman/listinfo/phenixbb >>> > >>> > >>> > >>> > >>> > Thomas C. Terwilliger >>> > Mail Stop M888 >>> > Los Alamos National Laboratory >>> > Los Alamos, NM 87545 >>> > >>> > Tel: 505-667-0072 email: terwilliger(a)LANL.gov >>> > Fax: 505-665-3024 SOLVE web site: >>> http://solve.lanl.gov >>> > PHENIX web site: http:www.phenix-online.org >>> > ISFI Integrated Center for Structure and Function Innovation web >>> site: >>> > http://www.techcenter.mbi.ucla.edu >>> > TB Structural Genomics Consortium web site: http://www.tbgenomics.org >>> > >>> > _______________________________________________ >>> > phenixbb mailing list >>> > phenixbb(a)phenix-online.org >>> > http://www.phenix-online.org/mailman/listinfo/phenixbb >>> > >>> >>>_______________________________________________ >>>phenixbb mailing list >>>phenixbb(a)phenix-online.org >>>http://www.phenix-online.org/mailman/listinfo/phenixbb >> >> >> >> >> Thomas C. Terwilliger >> Mail Stop M888 >> Los Alamos National Laboratory >> Los Alamos, NM 87545 >> >> Tel: 505-667-0072 email: terwilliger(a)LANL.gov >> Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov >> PHENIX web site: http:www.phenix-online.org >> ISFI Integrated Center for Structure and Function Innovation web site: >> http://www.techcenter.mbi.ucla.edu >> TB Structural Genomics Consortium web site: http://www.tbgenomics.org >> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >> > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://www.phenix-online.org/mailman/listinfo/phenixbb > _______________________________________________ phenixbb mailing list phenixbb(a)phenix-online.org http://www.phenix-online.org/mailman/listinfo/phenixbb ________________________________________ Nicholas Noinaj University of Kentucky School of Medicine Department of Molecular and Cellular Biochemistry Biomedical Biological Sciences Research Building, Rm 236 741 S. Limestone Lexington, Ky 40536 Lab: 859-323-8183 Home: 859-228-0978 noinaj(a)uky.edu www.noinaj.com

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Re: [phenixbb] s_annealing within AutoBUILD
by Ralf W. Grosse-Kunstleve 15 Jul '06

15 Jul '06

> self.params.refinement.main.simulated_annealing=True > > (don't change the indentation or anything, just the text). > > Ralf: can you possibly verify that this is the correct current syntax? Yes, it is correct.

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s_annealing within AutoBUILD
by Noinaj 14 Jul '06

14 Jul '06

Hi, I am running AUTOBUILD on a friend's structure, and noticed in the log file the s_annealing parameter set to false. Is it possible to set this parameter to true when doing an AUTOBUILD run, say to do s_a after each build cycle? I have read that I can use phenix.refine at the command line to run s_annealing, but didn't know if I could modify this option within the wizards. I checked out the list of parameters which I am allowed to change, but didn't see s_anneal anywhere. Thanks for all replies in advance! Cheers, Nick ________________________________________ Nicholas Noinaj University of Kentucky School of Medicine Department of Molecular and Cellular Biochemistry Biomedical Biological Sciences Research Building, Rm 236 741 S. Limestone Lexington, Ky 40536 Lab: 859-323-8183 Home: 859-228-0978 noinaj(a)uky.edu www.noinaj.com

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sa
by Tom Terwilliger 14 Jul '06

14 Jul '06

Hi again Nick, I should add that the SA option applies (unfortunately) to all refinements, there is no option at present to only do SA once per cycle as you were looking for. All the best, Tom T Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: terwilliger(a)LANL.gov Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://www.techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.tbgenomics.org

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Re: [phenixbb] How to use phenix for SAD data
by Petrus H Zwart 11 Jul '06

11 Jul '06

> I used the format ccp4 unmerged i.e the direct output of the > mosflm after integration. Please use Scala or other software for scaling and merging your integrated data. When that is done, you should be okai. Regarding 'proper' use of the wizard/gui, try of of the examples in the example directory. Running those shuold give you a feeling of what needs to be done. The examples should work. Most parameter fields have an associated info string that explains briefly what is expected. HTH Peter

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How to use phenix for SAD data
by pramod＠cdfd.org.in 11 Jul '06

11 Jul '06

Hi all i am using the Phenix-GUI first time ,for solving the sad data. I processed my raw data with the mosflm.Further output of the mosflm were used for getting other information or working through this data.so, i started with the strteiges of solve through mad. after setinmg up all the anamolous parameters ,this is always displaying red in the very first in the setup anamolous data gui with the information that format error.i used the format ccp4 unmerged i.e the direct output of the mosflm after integration.i also used the conversion of mtz file into hkl through ccp4 scaling and merging intensities-in which one option i used is the get output as unmerged intensities but, that also didnot worked. suggestions will be appreciated and also i want the deatiled information about how to use the phenix gui properly. with regards Pramod Kumar Junior Research Fellow c/o-Dr.Shekher C Mande Center for DNA Fingerprinting and Diognostics ECIL road Nacharam Hyderabad-76 -

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System requirement
by 崔中利 10 Jul '06

10 Jul '06

Dear all, I am trying to run phenix on a IBM X-31 laptop (1.3G CPU, 256M memory, redhat Fedora Core 3 operation system). But every time it ceased midway. So, can somebody tell me the system requirement to run Phenix? or is any other software required to run Phenix? Zhongli

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Problem on Running Phenix
by 崔中利 07 Jul '06

07 Jul '06

Dear All, I have just installed phenix 1.24.1b and tested my data on this version of Phenix. I tried Autosol. There should be 4 windows to finish the parameter setup according to the documents. But I met a problem after setting the pathway of file of protein sequence (2nd window). The window didn't change to green after I set the pathway and pressed Continue. But from the CPU indicator I knew it was running (100% CPU occupation). And from the log file, I found the program set the resolution automaticlly (3rd window). But after serveral hours' running, I get nothing. What's more, the running sequence was a bit different to the online document of Phenix. The setup window (1st window) appeared first, then the Autosol program window. I don't know what wrong happened to my running, problem of software or my computer. Zhongli

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