- phenixbb - phenix-online.org

Re: [phenixbb] making coarse maps
by Terwilliger, Thomas Charles 30 Jan '15

30 Jan '15

Hi Scott, You can use the reflection file converter in the GUI to write out map coefficients with any resolution cutoff that you like. That may be the easiest. Alternatively you can take your refined model and use phenix.maps to calculate a map at any resolution that you like without further refinement. You might also consider just adjusting the sharpening on your map which will have something of the same effect as cutting the resolution. All the best, Tom T ________________________________ From: phenixbb-bounces(a)phenix-online.org [phenixbb-bounces(a)phenix-online.org] on behalf of Scott Horowitz [horowsah(a)umich.edu] Sent: Friday, January 30, 2015 6:09 AM To: PHENIX user mailing list Subject: [phenixbb] making course maps Hi all, Although I realize this sounds counterproductive, I'd really like to be able to make a map with grid spacing that is around 3 A, even though I have a ~2 A structure, and I don't want to have to cut data before refinement. However, it seems like the max number I can give to the grid resolution factor is 0.5. Is there a way to break this limit without it crashing? Thanks, Scott -- Scott Horowitz, Ph.D. Research Associate Howard Hughes Medical Institute University of Michigan Department of Molecular, Cellular, and Developmental Biology Bardwell lab 830 N. University Ave, Room 4007 Ann Arbor, MI 48109 phone: 734-647-6683 fax: 734-615-4226

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making course maps
by Scott Horowitz 30 Jan '15

30 Jan '15

Hi all, Although I realize this sounds counterproductive, I'd really like to be able to make a map with grid spacing that is around 3 A, even though I have a ~2 A structure, and I don't want to have to cut data before refinement. However, it seems like the max number I can give to the grid resolution factor is 0.5. Is there a way to break this limit without it crashing? Thanks, Scott -- Scott Horowitz, Ph.D. Research Associate Howard Hughes Medical Institute University of Michigan Department of Molecular, Cellular, and Developmental Biology Bardwell lab 830 N. University Ave, Room 4007 Ann Arbor, MI 48109 phone: 734-647-6683 fax: 734-615-4226

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calculating map from pdb
by Scott Horowitz 29 Jan '15

29 Jan '15

Hi all, I was wondering how to quickly back-compute an electron density map from a PDB using phenix from the command line. I'm assuming it's not hard, but I can't find documentation that would lead me to it. Thanks, Scott -- Scott Horowitz, Ph.D. Research Associate Howard Hughes Medical Institute University of Michigan Department of Molecular, Cellular, and Developmental Biology Bardwell lab 830 N. University Ave, Room 4007 Ann Arbor, MI 48109 phone: 734-647-6683 fax: 734-615-4226

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question about mmtbx.prepare_pdb_deposition
by Gerwald Jogl 28 Jan '15

28 Jan '15

Hi, How does the sequence file for this tool have to be formatted when there are more than one proteins/sequences in the asu? Does the program match this automatically? Thanks, Gerwald

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Old Phenix jobs
by Mark A Saper 27 Jan '15

27 Jan '15

I was looking at some old Phenix GUI jobs run in Sept 2010 with Phenix version 1.6.4. Can these jobs be opened with the current (dev-1932) GUI ? When I try to restore a refinement job opens, a window opens with the parameters used for the job, but no tab with the results. When I try to restore other jobs, I receive an error when trying to open them: “UnicodeDecodeError : ‘utf8’ codec can’t decode byte 0x81 in position 35: invalid start byte”. Another thing I noticed about some of these jobs was that there are *.libtbx_info files in the phenix/tmp subdirectorty that are >100 Mbytes, even one that is 1.2 Gbytes! Can these files be deleted. I only see such large files for one particular structure. Any info about this would be helpful. Mark _______________________________________________ Mark A. Saper, Ph.D. Associate Professor of Biological Chemistry, U-M Medical School 3040 Chemistry Building | saper(a)umich.edu | +1 (734) 764-3353

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R/ R free (overall) and R/Rfree (for highest resolution shell)
by George Devaniranjan 26 Jan '15

26 Jan '15

Hi, I calculated/validated several PDB structures in Phenix.Validation (GUI) The R/R-free (overall) is 0.1271/0.1348 Further down I looked at the R/R-free for the highest resolution shell. Its 0.2538/0.2446 I am curious why the R-free for the *highest resolution shell* seems to be LOWER than R (work). Am I reading the information wrong? PDB: 3QL9 Thank you, George

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Re: [phenixbb] phenixbb Digest, Vol 110, Issue 12
by Kay Diederichs 25 Jan '15

25 Jan '15

Patrick, see my posting at https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ccp4bb;f6735c0c.1501 . The "Advanced Search" interface of the RCSB also lets you search for resolution range and many other criteria. "Text search" won't help you much if you are searching specific numeric values, I guess. best, Kay Am 25.01.15 um 09:21 schrieb phenixbb-request(a)phenix-online.org: > Date: Sat, 24 Jan 2015 09:41:36 -0800 > From: Patrick <patrick.cossins(a)inbox.com> > To: PHENIX list <phenixbb(a)phenix-online.org>, ccp4bb(a)jiscmail.ac.uk > Subject: [phenixbb] extracting PHENIX structures > Message-ID: <5D1147D5283.0000050Apatrick.cossins(a)inbox.com> > Content-Type: text/plain; charset=US-ASCII > > Hi, > > not directly related but I wanted to know how to extract from the PDB all the PHENIX/CCP4 refined structures currently deposited. > > Do I use the "text" search in quarry to get the result or do I use the software? > > I tried it for both but seems to give different results (no's). > > I tried for another refinement package (shelx) and same, different no's > > Using software, and looking for contains 320 > > using text search 130 > > Is there another way to get structure of a certain resolution ? > > Patrick

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extracting PHENIX structures
by Patrick 24 Jan '15

24 Jan '15

Hi, not directly related but I wanted to know how to extract from the PDB all the PHENIX/CCP4 refined structures currently deposited. Do I use the "text" search in quarry to get the result or do I use the software? I tried it for both but seems to give different results (no's). I tried for another refinement package (shelx) and same, different no's Using software, and looking for contains 320 using text search 130 Is there another way to get structure of a certain resolution ? Patrick ____________________________________________________________ Can't remember your password? Do you need a strong and secure password? Use Password manager! It stores your passwords & protects your account. Check it out at http://mysecurelogon.com/password-manager

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Crystallography Workshop in South America - CCP4 / Institut Pasteur de Montevideo 2015
by Alejandro Buschiazzo 24 Jan '15

24 Jan '15

Dear colleagues, We wish to remind you about the upcoming Workshop: Macromolecular Crystallography School "From data processing to structure refinement and beyond", to be held at the Institut Pasteur de Montevideo (Uruguay). Dates: April 6 - 16, 2015 Invited speakers and tutors: Alejandro Buschiazzo, Montevideo, Uruguay Kay Diederichs, Konstanz, Germany Paul Emsley, Cambridge, UK Richard Garrat, São Carlos, Brazil Ronan Keegan, Oxford, UK Eugene Krissinel, Oxford, UK Victor Lamzin, Hamburg, Germany Andrey Lebedev, Oxford, UK Andrew Leslie, Cambridge, UK Garib Murshudov, Cambridge, UK Rob Nicholls, Cambridge, UK Randy Read, Cambridge, UK William Shepard, Paris, France Pavol Skubak, Leiden, the Netherlands Clemens Vonrhein, Cambridge, UK This edition will count with an optional introductory day. A Scientific Satellite Symposium will take place during the course. Sponsored by the Insttitut Pasteur and the Institut Pasteur International Network, this symposium will gather top research scientists from the Pasteur Network, who will discuss about Structural Biology in the study of infectious diseases: Pedro Alzari and Michael Nilges (Inst Pasteur, Paris), Beatriz Guimaraes (Fiocruz, Parana) and Joo Hwan No (Inst Pasteur, Korea), together with several scientists from Inst Pasteur Montevideo. Please find the program of the Workshop and Satellite Symposium, the application form and further contact information, at www.pasteur.edu.uy/mx2015 <http://www.pasteur.edu.uy/mx2015> The site will be updated regularly, stay tuned. We acknowledge the support from the Reseau International des Instituts Pasteur (RIIP); the Collaborative Computational Project Nº4 (CCP4, UK) & Science and Technology Facilities Council (UK); the International Union of Crystallography (IUCr); and the Institut Pasteur de Montevideo. Applicants: 24 students will be selected, aiming at advanced PhD, postdocs and young researchers. The Course will provide financial support covering registration fees, and for the case of those students coming from abroad, all local expenses (lodging, per diem and local transportation). Look in the www site <http://www.pasteur.edu.uy/mx2015> for details on application procedures. The application deadline is February 16, 2015. The results will be announced by March 6. Please address further inquiries to: mx2015(a)pasteur.edu.uy <mailto:[email protected]> Organizers: Alejandro Buschiazzo, PhD. Institut Pasteur de Montevideo, Uruguay Ronan Keegan, PhD. CCP4, STFC Rutherford Appleton Laboratory, United Kingdom We look forward to welcoming you soon in Montevideo! -- Alejandro Buschiazzo, PhD Research Scientist Unit of Protein Crystallography Institut Pasteur de Montevideo Mataojo 2020 Montevideo 11400 URUGUAY Phone: +598 25220910 int. 120 Fax: +598 25224185 http://www.pasteur.edu.uy/pxf

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Problem during refinement
by Almudena Ponce Salvatierra 24 Jan '15

24 Jan '15

Dear all, I have partially rebuilt my model after autosol and now I would like to submit it for refinement to Phenix refine. However when I do so, even though the R factors go down when I have a look at the result, it just looks awful! All the model is placed out of the electron density map, plus the electron density map doesn't look anymore like a 3 A one, but just like sausages. Why is this happening? The truth is I have no idea... What I do is to provide Phenix refine with overall_best_refine_data.mtz (coming from autosol) as phases, x Ray data and x Ray r free data. Additionally, the starting model and the sequence. Any suggestions are more than welcome. Thanks a lot in advance. Best wishes, Almudena -- Almudena Ponce-Salvatierra Macromolecular crystallography and Nucleic acid chemistry Max Planck Institute for Biophysical Chemistry Am Fassberg 11 37077 Göttingen Germany

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resolve phases/fom
by "Weiergräber, Oliver H." 24 Jan '15

24 Jan '15

Hello, while compiling phasing stats for a manuscript, I came around the following question: Having run autosol (on a SAD dataset) from the command line, where to find the latest density-modified phases (with associated FOMs) _before_ the onset of model building? The PHIM and FOMM columns in the denmod_i.mtz files are obvious candidates - just want to be sure since this particular FOM does not seem to be echoed in the log files, as far as I can see. Best regards Oliver ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------

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Reflection file editor. copying Free set from one to other mtz.
by Tarek DawoD 23 Jan '15

23 Jan '15

Unfortunately i did not find a detailed explanation for how to use reflection file editor (GUI) i just want to know if i am right and i have a questions about how it works as well 1- if i have 2 myfile-data.mtz files (for the same structure but 2 different ligands, one of them 1.9 A and the other 1.6 A) and i want to copy free set from one to the other. so i have in the (ALL Input Arrays) 2 intensity and 2 R-free flag. so what i did is to add in the (output array) one of the intensity which belongs to one and one R flag which belong to other. i was not sure how to use the other output options??? what should i check or uncheck in this particular case??? 2- How this works? suppose i have h k l (6 7 21) has flag 1 in the data.mtz file (the one i used to copy the free set to other mtz), if i will copy this to other mtz (which has no R flag of course), the program will look for (6 7 21) h k l in the other mtz to give it also flag 1. Am i right.??? 3- if i am right in number 2, Suppose the other mtz has no (6 7 21) h k l what will happen? if it is just ignoring it or assign flag 1 for other h k l which did not exist in the first data.mtz.this means it is impossible to get 100% free set similar between say the 2 mtz files in this case. thank you in advance thank you Dr Pavel and Dr Georg for your reply to my previous query TK DawoD

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Solving installation problems on network volumes in Yosemite
by Chris Richardson 23 Jan '15

23 Jan '15

I thought I’d post this in case anyone has a similar problem in the future. It’s taken me a couple of days of frustration to find the solution; maybe I can save someone else some pain. This problem only occurs when trying to install Phenix on an NFS-mounted volume in OS X 10.x, Yosemite. If this doesn’t apply to you (and I might be the only person doing this), you can happily ignore what follows. The problem: In an effort to save us from malware, OS X now adds a ‘quarantine’ attribute to downloaded files. This includes tar and compressed tar files. For most users the quarantine flag only really comes into play if the downloaded file is an application or installer package. When Yosemite untars an archive with the quarantine attribute, it adds the quarantine attribute to every file it extracts from the archive. This doesn’t present a problem if you’re extracting the archive to a local disk, or an AFP-mounted network volume. If you’re extracting the archive to an NFS-mounted network volume, it can’t store the quarantine flag as a resource fork on the file itself. Instead, it creates a ._<filename> file for each extracted file. The Phenix installer doesn’t like having an install tree full of unexpected ._ files. In some cases, such as where generate_henke_cpp.py tries to generate tables from all the files in a directory, it tries to read ._ files as normal files and dies. The solution: The solution is trivial once you know what the problem is. Remove the quarantine attribute from the tar file before extracting its contents. For example: xattr -d com.apple.quarantine phenix-installer-1.9-1692-mac-intel-osx-x86_64.tar.gz Of course, if the Phenix installer could be modified so that it doesn’t die when it finds unexpected ._ files, that would be lovely. Chris -- Dr Chris Richardson :: Sysadmin, structural biology, icr.ac.uk The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.

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Rfree % calculation
by Tarek DawoD 22 Jan '15

22 Jan '15

Dear ALL when you start you refinment in phenix with ***.sca file, fraction of reflection in test set will be created. under options (bottom) in phenix refine, you could see that fraction of reflection in test set is 0.1 which means 10 %by looking to the PDB header for completely different structures (below) you will find different percentage but always FREE R VALUE TEST SET COUNT is around 3800. so it always take the same 3800 count regardless the number of reflections. when you look in generated mtz file after the refinment, you see under R-free-flags(+) and R-free-flags(-) either 0 or 1. what does 0 or 1 mean? thank you in advance for explaination. TKDawoD ----------------------------------------------------------------------------------------------------REMARK 3 NUMBER OF REFLECTIONS : 47312 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 24389 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT.REMARK 3 R VALUE (WORKING + TEST SET) : 0.1673REMARK 3 R VALUE (WORKING SET) : 0.1636REMARK 3 FREE R VALUE : 0.2084REMARK 3 FREE R VALUE TEST SET SIZE (%) : 8.21 REMARK 3 FREE R VALUE TEST SET COUNT : 3882------------------------------------------------------------------------------------------------------REMARK 3 NUMBER OF REFLECTIONS : 107005 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 56251 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT.REMARK 3 R VALUE (WORKING + TEST SET) : 0.1457REMARK 3 R VALUE (WORKING SET) : 0.15.34REMARK 3 FREE R VALUE : 0.1997REMARK 3 FREE R VALUE TEST SET SIZE (%) : 3.51 REMARK 3 FREE R VALUE TEST SET COUNT : 3809-----------------------------------------------------------------------------------------------------NUMBER OF REFLECTIONS : 48150 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 25296 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT.REMARK 3 R VALUE (WORKING + TEST SET) : 0.1507REMARK 3 R VALUE (WORKING SET) : 0.1470REMARK 3 FREE R VALUE : 0.1918REMARK 3 FREE R VALUE TEST SET SIZE (%) : 7.98 REMARK 3 FREE R VALUE TEST SET COUNT : 3841

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Problems installing Rosetta
by 신인철 20 Jan '15

20 Jan '15

Hi, I am trying to install rosetta on Fedora 21. I downloaded rosetta_bin_linux_2015.02.57538_bundle.tgz and copied the unpacked whole directory under /usr/local/ and rename "rosetta_bin_linux_2015.02.57538" as "rosetta" simply. And I edited .cshrc file like: setenv PHENIX_ROSETTA_PATH "/usr/local/rosetta" setenv ROSETTA3_DB "usr/local/rosetta/main/database" But encountered the following messages: [root@localhost ~]# rosetta.build_phenix_interface nproc=8 False scons: Reading SConscript files ... Running versioning script ... Done. (0.0 seconds) Could not find platform independent libraries <prefix> Could not find platform dependent libraries <exec_prefix> Consider setting $PYTHONHOME to <prefix>[:<exec_prefix>] ImportError: No module named site CalledProcessError: Command '['./update_options.sh']' returned non-zero exit status 1: File "/usr/local/rosetta/main/source/SConstruct", line 172: main() File "/usr/local/rosetta/main/source/SConstruct", line 163: SConscript("SConscript", "build") File "/usr/local/rosetta/main/source/external/scons-local/scons-local-2.0.1/SCons/Script/SConscript.py", line 614: return method(*args, **kw) File "/usr/local/rosetta/main/source/external/scons-local/scons-local-2.0.1/SCons/Script/SConscript.py", line 551: return _SConscript(self.fs, *files, **subst_kw) File "/usr/local/rosetta/main/source/external/scons-local/scons-local-2.0.1/SCons/Script/SConscript.py", line 260: exec _file_ in call_stack[-1].globals File "/usr/local/rosetta/main/source/SConscript", line 28: subprocess.check_call(["./update_options.sh"]) File "/usr/local/phenix-1.9-1692/build/intel-linux-2.6-x86_64/base/lib/python2.7/subprocess.py", line 540: raise CalledProcessError(retcode, cmd) What am I going to do? Please, help!! ------------------------------------------------- Inchul Shin School of Agricultural Biotechnology Seoul National University Seoul, KOREA 151-921 Tel: +82-2-880-4633 Fax: +82-2-873-4950 Mobile: +82-10-6215-2896 Email: ichul96(a)snu.ac.kr<mailto:[email protected]>

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Font woes in Debian with latest nightly builds
by Miguel Ortiz Lombardía 20 Jan '15

20 Jan '15

Hi, I recently updated from dev-1805 to dev-1924 (in both cases I used CentOS5 installers for a Debian testing -jessie- machine; dev-1922 gave the same problem) During installation I observed these messages: <...> updating fonts/local.conf file running mkfontdir Couldn't determine weight for Vera.pfa Couldn't determine weight for VeraMono.pfa rebuilding font cache Fontconfig error: Cannot load default config file /usr/local/phenix-dev-1922/base/bin/fc-cache: "/usr/local/phenix-dev-1922/base/share/fonts": skipping, no such directory /usr/local/phenix-dev-1922/base/bin/fc-cache: succeeded <...> I found a previous post to this list with a similar report (january 29, 2013) but there it was said that these messages could be ignored... However, when I run phenix I see these in the terminal: $ phenix Linux /usr/local/phenix-dev-1922/build/bin/phenix: 109: [: Linux: unexpected operator Fontconfig error: Cannot load default config file Phenix data directory: /home/ortiz-lombardia/Phenix (python2.7:11563): Pango-WARNING **: No builtin or dynamically loaded modules were found. Pango will not work correctly. This probably means there was an error in the creation of: '/home/builder/slave/phenix-nightly-intel-linux-2_6-x86_64-centos5/base/etc/pango/pango.modules' You should create this file by running pango-querymodules. (python2.7:11563): Pango-WARNING **: pango_shape called with bad font, expect ugly output (python2.7:11563): Pango-WARNING **: pango_font_get_glyph_extents called with null font argument, expect ugly output (python2.7:11563): Pango-WARNING **: pango_font_get_metrics called with null font argument, expect ugly output (python2.7:11563): GdkPixbuf-WARNING **: Cannot open pixbuf loader module file '/home/builder/slave/phenix-nightly-intel-linux-2_6-x86_64-centos5/base/etc/gtk-2.0/gdk-pixbuf.loaders': No such file or directory (python2.7:11563): GdkPixbuf-WARNING **: Cannot open pixbuf loader module file '/home/builder/slave/phenix-nightly-intel-linux-2_6-x86_64-centos5/base/etc/gtk-2.0/gdk-pixbuf.loaders': No such file or directory (python2.7:11563): Gtk-WARNING **: Error loading theme icon for stock: Couldn't recognize the image file format for file '/usr/share/icons/gnome/48x48/status/gtk-dialog-error.png' (python2.7:11563): Pango-WARNING **: _pango_cairo_font_install called with bad font, expect ugly output ^C Indeed, it is ugly output... No readable text just little empty boxes. I can send a snapshot if required. If I run: dpkg -l \*pango\* un gir1.0-pango-1 <none> <none> (no description available) ii gir1.2-coglpan 1.18.2-3 amd64 GObject introspection data for th ii gir1.2-pango-1 1.36.8-3 amd64 Layout and rendering of internati ii libcogl-pango2 1.18.2-3 amd64 Object oriented GL/GLES Abstracti ii libpango-1.0-0 1.36.8-3 amd64 Layout and rendering of internati ii libpango-perl 1.226-2 amd64 Perl module to layout and render ii libpango1.0-0: 1.36.8-3 amd64 Layout and rendering of internati ii libpango1.0-de 1.36.8-3 amd64 Development files for the Pango un libpango1.0-do <none> <none> (no description available) ii libpangocairo- 1.36.8-3 amd64 Layout and rendering of internati ii libpangoft2-1. 1.36.8-3 amd64 Layout and rendering of internati ii libpangomm-1.4 2.34.0-1.1 amd64 C++ Wrapper for pango (shared lib ii libpangox-1.0- 0.0.2-5 amd64 pango library X backend ii libpangox-1.0- 0.0.2-5 amd64 pango library X backend - develop ii libpangoxft-1. 1.36.8-3 amd64 Layout and rendering of internati un pango-graphite <none> <none> (no description available) un pango1.0-multi <none> <none> (no description available) Also, dpkg -l \*fontconfig\* produces: ii fontconfig 2.11.0-6.3 amd64 generic font configuration librar ii fontconfig-con 2.11.0-6.3 all generic font configuration librar un libfontconfig <none> <none> (no description available) un libfontconfig- <none> <none> (no description available) ii libfontconfig1 2.11.0-6.3 amd64 generic font configuration librar ii libfontconfig1 2.11.0-6.3 i386 generic font configuration librar ii libfontconfig1 2.11.0-6.3 amd64 generic font configuration librar I would appreciate any clues to solve this issue. Cheers, Miguel

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Bug in phenix.carbo_load in latest nightlies
by Roger Dodd 20 Jan '15

20 Jan '15

Hi all, I've been using the carbo_load tool to add in GlcNAc residues to Asn side chains and have noticed that in recent nightlies there is a bug that throws up the following error message (this occurs even if carbo_load is just run in "mode 1"): Traceback (most recent call last): File "/Applications/phenix-dev-1924/build/../modules/elbow/elbow/command_line/carbo_load.py", line 705, in <module> run(args) File "/Applications/phenix-dev-1924/build/../modules/elbow/elbow/command_line/carbo_load.py", line 417, in run from elbow.saccharide import carbohydrate_classes File "/Applications/phenix-dev-1924/modules/elbow/elbow/saccharide/carbohydrate_classes.py", line 28, in <module> from phenix.ligands.DensityBlobsClassConnectivity import DensityBlobsClassConnectivity ImportError: No module named DensityBlobsClassConnectivity I get this with dev-1894 and dev-1924 but not the last stable 1.9-1692. Cheers, Roger -- Roger B. Dodd, PhD Cambridge Institute for Medical Research University of Cambridge School of Clinical Medicine Wellcome Trust/MRC Building Cambridge Biomedical Campus Hills Road Cambridge CB2 0XY

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Molecular replacement with fixed solution
by Muhammed bashir Khan 19 Jan '15

19 Jan '15

Hi There; I want to solve the structure with molecular replacement using phaser in phenix GUI. When I get solution from the one, how I can use as it as already solution using phenix in the next run. I use the "ensamble is fixed partial solution" but seems its not working. Any suggestion will be highly appreciated. Thanks Regards -- Muhammad Bashir Khan ************************************************** Department for Structural and Computational Biology Max F. Perutz Laboratories University of Vienna Campus Vienna Biocenter 5 A-1030 Vienna Austria Austria Phone: +43(1)427752224 Fax: +43(1)42779522

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sudden increase of clashscore
by Smith Lee 18 Jan '15

18 Jan '15

Dear All, In a Phenix refinement, with refinement settings as default in the graphics interface, at 2' rsrl stage the clashscore suddenly increases to more than 50, and then gradually decreases to lower than 20. Will you please tell me why this can occur? And what its effect on the refinement? Smith

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Re: [phenixbb] questions related to Phenix refinement
by Kay Diederichs 18 Jan '15

18 Jan '15

Dear Pavel, Am 18.01.15 um 07:23 schrieb phenixbb-request(a)phenix-online.org: > Date: Sat, 17 Jan 2015 20:36:30 -0800 > From: Pavel Afonine <pafonine(a)lbl.gov> > To: Smith Lee <smith_lee123(a)yahoo.com>, "phenixbb(a)phenix-online.org" > <phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] questions related to Phenix refinement > Message-ID: <54BB384E.30602(a)lbl.gov> > Content-Type: text/plain; charset="windows-1252"; Format="flowed" > > Hello Smith, > >> > In the X-ray statistics by resolution bin of the Phenix.refine result, >> > there is a column "%complete". For my refinement data, I find the >> > better the resolution (from lower resolution to the higher >> > resolution), the lower the completeness (for example for 40-6 A, >> > %complete is 98, for 3.1-3.0 A, %complete is 60%, for 2.2-2.1 A, >> > %complete is 6%). >> > >> > Will you please tell me what does this "%complete" mean? why it >> > decreases in the better diffraction bin? > Completeness is how many reflections you have compared to theoretically > possible. So the higher completeness the better. Ideally (and it's not > that uncommon these days) you should have 100% complete data set in > d_min-inf resolution. Anything below say 80 in any resolution bin is > bad, and numbers you quote 6-60% mean something is wrong withe the dataset. > Given your standing in the community, the last sentence will lead many unexperienced people to believe that they should cut their data at the resolution where the completeness falls below "say 80"%. But that would be wrong. There is no reason to consider a completeness as "too low in a high-resolution shell" as long as the data in that shell are good. Particularly in refinement any reflection helps to improve the model, and to reduce overfitting. Of course, more complete is better! Nowadays there should be no reason _not_ to get >95% (>99% in high-symmetry spacegroups) completeness in the low resolution shells, unless people stick to the "collect minimum rotation range" paradigm, and get the starting angle (or the point group!) wrong. best, Kay

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FW: question regarding Table1
by SD Y 17 Jan '15

17 Jan '15

From: ccp4_sc(a)hotmail.com To: phenixbb-request(a)phenix-online.org Subject: question regarding Table1 Date: Fri, 16 Jan 2015 20:30:47 -0600 Hi Everyone, I used phenix refined pdb, mtz and original mtz in the latest version of phenix to generate Table 1 and I felt the following was not right. I am not sure of the reason. R-merge 1.193e-17 (1.036e-17) R-meas 1.688e-17 CC1/2 1 (1) CC* 1 (1) Let me know . I appreciate your comments. Regards,SDY

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questions related to Phenix refinement
by Smith Lee 17 Jan '15

17 Jan '15

Dear All, In the X-ray statistics by resolution bin of the Phenix.refine result, there is a column "%complete". For my refinement data, I find the better the resolution (from lower resolution to the higher resolution), the lower the completeness (for example for 40-6 A, %complete is 98, for 3.1-3.0 A, %complete is 60%, for 2.2-2.1 A, %complete is 6%). Will you please tell me what does this "%complete" mean? why it decreases in the better diffraction bin? For the Ramachandran restrain in the Phenix.refine, there was a recommendation that for good resolution (I forget how much exactly, maybe 2.5 A), do not use Ramachandran restrain. But for a crystal data with resolution better than 1.5 A, in the X-ray statistics by resolution bin of the Phenix.refine result, there are more rows with resolution poorer than the defined 2.5 A (for example 40-6 A,6-3 A), although the crystal has a resolution better than 1.5 A (for example 1.4 A), can I use Ramachandran restrain in the Phenix.refine in this situation? If I use Ramachandran restrain in the Phenix.refine, I find the R-work and R-free level goes up, can we say the strategy of Ramachandran restrain in my refinement was not appropriate? I am looking forward to getting your reply. Smith

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Xray / neutron joint refinement
by Anna Makal 16 Jan '15

16 Jan '15

Hi, I have just done a joint x-ray / neutron refinement in Phenix using 5PTI structure and data from PDB. The input contains H atoms, with positions as refined against neutron dataset. In the resulting model, all H atoms ended up in 'idealized X-ray' positions (C-H distance of 0.96A), just as they would if I performed refinement against xray data only with riding model for H hydrogen atoms. Is it possible to run joint X-ray neutron refinement in such a manner that final H atoms positions are based on neutron data? Regards, Anna Makal

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Phenix - Research Scientist Position
by Paul Adams 15 Jan '15

15 Jan '15

Lawrence Berkeley Laboratory Career-track Research Scientist Job ID: 80447 Division: Physical Biosciences Date Opened: 1/14/2015 https://lbl.taleo.net/careersection/2/jobdetail.ftl?lang=en&job=80447 Summary: A research scientist position is available to work on developing new methods for macromolecular structure determination and refinement with the PHENIX software system. To learn more about Phenix visit: http://www.phenix-online.org Duties: This position will develop and maintain a powerful graphical user interface for the PHENIX system, and develop code within the Computational Crystallography Toolbox (cctbx). This position will include the development of new methods for crystallographic structure determination and completion in the context of the PHENIX program. This position also has a significant responsibility for the maintenance of PHENIX automated compilation tools, web-based interfaces for software downloads and coordinating releases of Phenix to the user community. The incumbent will work under the general direction of the Principal Investigator (PI; Paul Adams) for this project. Duties will also include testing, documentation writing, and extensive interaction with users and other developers. Qualifications: Demonstrated expertise with computational methods for protein crystallography. First-author publications in the area of macromolecular crystallography. Familiarity with software development: C++ and the Python scripting language. Advanced knowledge of Python-based or similar graphical user interface development tools. Solid interpersonal skills and the ability to work in a team environment are critical. A Ph.D. in computational crystallography, biophysics, chemistry, computer science, or related field is strongly preferred. Note that this is a multi-year position that is renewed annually on the basis on performance and continued funding. Berkeley Lab addresses the world’s most urgent scientific challenges by advancing sustainable energy, protecting human health, creating new materials, and revealing the origin and fate of the universe. Founded in 1931, Berkeley Lab’s scientific expertise has been recognized with 13 Nobel prizes. The University of California manages Berkeley Lab for the U.S. Department of Energy’s Office of Science. Berkeley Lab is an Equal Opportunity/Affirmative Action Employer. All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, national origin, disability, age or protected veteran status. Learn more at http://www.lbl.gov. -- 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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Reducing R/R-free
by George D 14 Jan '15

14 Jan '15

Hi Phenix users, I was looking at the phenix-refine manual and it mentions running optimize_mask=true optimize_xyz_weight=true optimize_adp_weight=true I was wondering what else I could try to bring the Rw/Rf down by 1-2% if possible, just wondering if there are any other strategies I could try. Thank you, George

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