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Can't Run Rosetta_refine
by NISHANT SINGH 29 Nov '16

29 Nov '16

Hi Everyone, I am trying to run Phenix's rosetta refine. I seem to have downloaded and compiled the rosetta package fine, as I got the following statement after compiling was done: scons: done building targets. but I am failing at running: rosetta.build_phenix_interface. It says that command not found. I am attaching my env page with this email. bmbs-imac:rosetta_bin_mac_2016.32.58837_bundle Kumar$ env ROSETTA3_DB=/Applications/rosetta_bin_mac_2016.32.58837_bundle/PHENIX_ROSETTA_PATH//main/database TERM_PROGRAM=Apple_Terminal SHELL=/bin/bash TERM=xterm-256color TMPDIR=/var/folders/cb/5v492std3d31jr42j7h3jm9h0000gp/T/ Apple_PubSub_Socket_Render=/private/tmp/com.apple.launchd.KEC4L2Cjos/Render TERM_PROGRAM_VERSION=387 OLDPWD=/Applications TERM_SESSION_ID=A82EA51D-0920-4F3B-BE03-92AE0C40A44B USER=Kumar SSH_AUTH_SOCK=/private/tmp/com.apple.launchd.tMihawGOC7/Listeners __CF_USER_TEXT_ENCODING=0x1F6:0x0:0x0 ROSETTA_BIN=/Applications/rosetta_bin_mac_2016.32.58837_bundle/PHENIX_ROSETTA_PATH//main/source/bin PATH=/Library/Frameworks/Python.framework/Versions/3.5/bin:/Library/Frameworks/Python.framework/Versions/3.5/bin:/Users/Kumar/miniconda2/bin:/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin PWD=/Applications/rosetta_bin_mac_2016.32.58837_bundle LANG=en_US.UTF-8 XPC_FLAGS=0x0 XPC_SERVICE_NAME=0 SHLVL=1 HOME=/Users/Kumar LOGNAME=Kumar DISPLAY=/private/tmp/com.apple.launchd.BhETYwyInl/org.macosforge.xquartz:0 PHENIX_ROSETTA_PATH=/Applications/rosetta_bin_mac_2016.32.58837_bundle/PHENIX_ROSETTA_PATH/ _=/usr/bin/env bmbs-imac:rosetta_bin_mac_2016.32.58837_bundle Kumar$ env ROSETTA3_DB=/Applications/rosetta_bin_mac_2016.32.58837_bundle/PHENIX_ROSETTA_PATH//main/database TERM_PROGRAM=Apple_Terminal SHELL=/bin/bash TERM=xterm-256color TMPDIR=/var/folders/cb/5v492std3d31jr42j7h3jm9h0000gp/T/ Apple_PubSub_Socket_Render=/private/tmp/com.apple.launchd.KEC4L2Cjos/Render TERM_PROGRAM_VERSION=387 OLDPWD=/Applications TERM_SESSION_ID=A82EA51D-0920-4F3B-BE03-92AE0C40A44B USER=Kumar SSH_AUTH_SOCK=/private/tmp/com.apple.launchd.tMihawGOC7/Listeners __CF_USER_TEXT_ENCODING=0x1F6:0x0:0x0 ROSETTA_BIN=/Applications/rosetta_bin_mac_2016.32.58837_bundle/PHENIX_ROSETTA_PATH//main/source/bin PATH=/Library/Frameworks/Python.framework/Versions/3.5/bin:/Library/Frameworks/Python.framework/Versions/3.5/bin:/Users/Kumar/miniconda2/bin:/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin PWD=/Applications/rosetta_bin_mac_2016.32.58837_bundle LANG=en_US.UTF-8 XPC_FLAGS=0x0 XPC_SERVICE_NAME=0 SHLVL=1 HOME=/Users/Kumar LOGNAME=Kumar DISPLAY=/private/tmp/com.apple.launchd.BhETYwyInl/org.macosforge.xquartz:0 PHENIX_ROSETTA_PATH=/Applications/rosetta_bin_mac_2016.32.58837_bundle/PHENIX_ROSETTA_PATH/ _=/usr/bin/env bmbs-imac:rosetta_bin_mac_2016.32.58837_bundle Kumar$

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kickmaps
by Veronica Fiorentino 25 Nov '16

25 Nov '16

Dear all, I am using the latest Phenix; Calculate Maps does not seem to have an option to for kickmaps as given in the https://www.phenix-online.org/documentation/reference/create_maps.html I have made a screenshot: http://imgur.com/a/upgqy Am I missing something obvious? Alternately, If anyone can share a script I would prefer it! many thanks Veronica

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ensemble refinement crash.
by Rajendra Sharma 24 Nov '16

24 Nov '16

Dear all, I am running ensemble refinement using phenix-1.10. The calculations are running good until the Ensemble reducer where the jobs get killed in some cases automatically without giving output pdb. I am using default setting to run the jobs. pdb_stored_per_block is 50 totaling 500 towards the end. Is the crash happening because of memory? Will reducing the number of pdb per block help? Secondly, how can I restart the killed runs? thanks in advance. Raji *Rajendra SharmaResearch Scholar, PhD.* *Centro Nacional de Biotecnología <http://www.cnb.csic.es/>,* *Universidad Autónoma de Madrid,* *Madrid, Spain.Mobile No. +31-656688390*

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Realspace refinement
by Reza Khayat 23 Nov '16

23 Nov '16

Hi, Does realspace refinement consider temperature factors during refinement? Thanks. Best wishes, Reza Reza Khayat, PhD Assistant Professor Department of Chemistry City College of New York 85 Saint Nicholas Terrace, CDI 2.318 New York, NY 10031 http://www.khayatlab.org/ 212-650-6070

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Postdoctoral positions at the NIH in structural and mechanistic studies on integral membrane proteins
by Anirban Banerjee 19 Nov '16

19 Nov '16

Position Description: The research group of Dr. Anirban Banerjee at the National Institutes of Health (NIH) is seeking candidates for postdoctoral fellows . The broad interests of the lab are in membrane protein structure and function. We combine structural techniques such as macromolecular crystallography with biophysical and biochemical methods such as reconstitution based biochemistry, electrophysiology together with synthetic chemistry to investigate the structural bases of the mechanisms of a number of membrane proteins. The lab has state-of-the-art equipment and facilities. We have dedicated periodic access to the 22-ID beamline at the APS, for crystallographers at the NIH, as well as access to 23-ID and 24-ID beam lines at the APS. Our laboratory is part of the Cell Biology and Neurobiology Branch in the Eunice Kennedy Shriver National Institute of Child Health and Human Development (NICHD). We also have an affiliation to the National Institute of Neurological Disorders and Stroke (NINDS). Qualifications: The candidates should hold a Ph. D. degree, be author of at least one first author publication and have a strong background in biochemistry or structural biology. Experience with basic molecular biology, protein expression, purification and biochemical characterization are required. Prior experience in membrane protein biochemistry or insect/mammalian expression systems will be added advantages. It is absolutely essential the candidate is motivated and prepared to put in the best efforts for fruition of the project goals. We are a small, friendly lab and ability to work as part of a cohesive group is important. To Apply: Interested candidates can send an e-mail to anirban.banerjee(a)nih.gov with a CV and a summary of previous research experience and future interests.

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Computational Crystallography Newsletter (CCN) submissions
by Nigel Moriarty 18 Nov '16

18 Nov '16

Folks Calling for articles and short communications of interest to structural biologists. The initial deadline for submission in the January 2017 issue is 15 December 2016. However, if you have a brilliant idea during your holiday break please don't hesitate to forward it. The Computational Crystallography Newsletter (CCN) is an electronic newsletter for structural biologists, and is published online every 6 months. Feature articles, meeting announcements and reports can be submitted to me at any time for consideration. Submission of text by email or word-processing files using the CCN templates is requested. Past newsletters and a Microsoft Word template are available at www.phenix-online.org/newsletter. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

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gtk glib error messages and too large fonts when starting phenix 1.11.1-2575
by Martin Moche 18 Nov '16

18 Nov '16

Dear colleagues, Today I install latest stable phenix 1.11.1-2575 without problems - output attached. When starting the phenix GUI, the fonts are too large and I get a lot of Gtk, GLib error messages - see below These error messages can be found online as well https://mail.gnome.org/archives/meld-list/2015-January/msg00007.html and are therefore likely not related to phenix. Perhaps somebody knows how to get rid of them and get smaller fonts into phenix GUI? Best regards, Martin ############### my Glib Gtk error messages ############## [x_marmo@triolith2 ~]$ phenix (main.py:60858): GLib-GIO-CRITICAL **: g_loadable_icon_load: assertion 'G_IS_LOADABLE_ICON (icon)' failed (main.py:60858): Gtk-WARNING **: Error loading theme icon 'gtk-ok' for stock: Failed to load icon (main.py:60858): Gtk-CRITICAL **: render_fallback_image: assertion 'pixbuf != NULL' failed (main.py:60858): GLib-GObject-CRITICAL **: g_object_ref: assertion 'G_IS_OBJECT (object)' failed (main.py:60858): GLib-GIO-CRITICAL **: g_loadable_icon_load: assertion 'G_IS_LOADABLE_ICON (icon)' failed (main.py:60858): Gtk-WARNING **: Error loading theme icon 'gtk-ok' for stock: Failed to load icon (main.py:60858): Gtk-CRITICAL **: render_fallback_image: assertion 'pixbuf != NULL' failed (main.py:60858): GLib-GObject-CRITICAL **: g_object_ref: assertion 'G_IS_OBJECT (object)' failed Already checked for new versions in last 24 hours, skipping Martin Moche, Ph.D. Head of Protein Crystallography Karolinska Institutet MBB/PSF Scheeles väg 2 171 77 Stockholm Sweden phone: +46-8-524 868 43 mobile: +46-73-322 93 27 fax: +46-8-524 868 68 email: Martin.Moche(a)ki.se

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Sorry: Refinement of multiple models not implemented.
by Murpholino Peligro 17 Nov '16

17 Nov '16

I was looking at pdb 2d6b and I try to do a refinement with phenix. (First I generated the cif file with phenix.elbow for 202 ( https://www3.rcsb.org/ligand/202). Then I retry the refinement and I got the error "Sorry: Refinement of multiple models not implemented." How to proceed? Thanks MP

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Why can't I use bootstrap.py in cctbx to compile phenix?
by Taimin Yang 16 Nov '16

16 Nov '16

Dear Professor, My name is Taimin Yang and I am a PhD student in Stockholm University. I try to compile my own phenix using bootstrap.py but here is the error information: root@Linux-main:/usr/local/crystallography_software/phenix# python bootstrap.py --builder=phenix --with-python=/usr/local/anaconda2/bin/python hot update build Performing actions: hot update build Traceback (most recent call last): File "bootstrap.py", line 2034, in <module> run() File "bootstrap.py", line 2029, in run enable_shared=options.enable_shared, File "bootstrap.py", line 926, in __init__ map(self.add_module, self.get_codebases()) File "bootstrap.py", line 1051, in add_module action = MODULES.get_module(module)().get_url(auth=self.get_auth()) File "bootstrap.py", line 553, in get_url raise Exception('No anonymous access method defined for module: %s. Try with --%s'%(self.module, e.args[0])) Exception: No anonymous access method defined for module: chem_data. Try with --cciuser What should I do to compile my own phenix? Thank you very much. Best regards, Taimin

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Failed to refine B factors of some residues and ligands
by Zhou, Tongqing (NIH/VRC) [E] 15 Nov '16

15 Nov '16

Dear All, I am refining a structure with diffraction to 2.2A resolution and 95 % overall completeness. Now the Rs are at 18% and 23%, respectively. But the program failed to refine B factors for several ligands, atoms had high B factors while showing positive Fo-Fc map around them. Occupancy was set to 1 and I also tried to reset B to mean B of the whole PDB. Any of you seeing this phenomenon? Thanks! Shown below is HEPES that has high B factor and positive density around it after refinement: [cid:[email protected]] Best regards, Tongqing Tongqing Zhou, Ph.D. Co-head and Staff Scientist Structural Biology Section Vaccine Research Center, NIAID/NIH Building 40, Room 4609B 40 Convent Drive, MSC3027 Bethesda, MD 20892 (301) 761-7068 (Tel) (301) 793-0794 (Cell) (301) 480-2658 (Fax) ****************************************************************************** The information in this e-mail and any of its attachments is confidential and may contain sensitive information. It should not be used by anyone who is not the original intended recipient. If you have received this e-mail in error please inform the sender and delete it from your mailbox or any other storage devices. National Institute of Allergy and Infectious Diseases shall not accept liability for any statements made that are sender's own and not expressly made on behalf of the NIAID by one of its representatives. ******************************************************************

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