- phenixbb - phenix-online.org

Real-space refinement fails to restrain CYS SG ZN properly
by Aaron Oakley 02 Mar '20

02 Mar '20

I'm trying to refine a structure containing ZN bound to four cysteine residues. I have had trouble with Real-space refinement mangling the residues around this ZN. At first, Real-space refinement tried to turn the cysteine into disulfides. I tried switching this off with… resname CYS and name SG …in the disulphide bond exclusion selection string under the Model interpretation menu (there are no disulfides in the protein). But the cysteine-zinc cluster continued to be mangled. Inspection of the .geo file shows that the SG-ZN distance is being restrained, but the CB–SG–ZN angle is not. I checked the relevant dictionary file... phenix-1.17.1-3660/modules/chem_data/mon_lib/list/mon_lib_list.cif And the correct bond and angle restraints do seem to be present: . . . ZN-CYS 1 ZN 2 SG single 2.340 0.020 . . . ZN-CYS 1 ZN 2 SG 2 CB 109.000 3.000 . . . Suggestions on how to fix this welcome. –å

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Dock in map fails with search map file.
by Aaron Oakley 27 Feb '20

27 Feb '20

Salvete! I am trying to use Dock in map to superimpose one map onto another. The job runs, but fails with PHENIX error: “Job294_sharpened_relion.mrc_as_model_refine_001.pdb" is not a known model type. Inspection of this file suggests that it is indeed a proper PDB file. (The original map I am trying to move is job294_sharpened_relion.mrc). Any solutions? Thanks, –å

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real space correlation coefficient from the command line
by Daniel Larsson 25 Feb '20

25 Feb '20

Hi, When running a real-space refine, there is an option in the results to save a text file with real-space correlation coefficients (correlation_coeficients.txt). Is there a way to calculate these numbers from the command line? It would save me a lot of clicking, sinceI have dozens of maps which I want to run in parallel and analyze using scripts. Regards, Daniel När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy

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IUCr2020 Computing School in Nove Hrady - 17th to 22nd August - Registration opened
by Claudia Millán Nebot 24 Feb '20

24 Feb '20

Dear all, We announce the IUCr Computing School in Nove Hrady (Czech Republic) which will take place between 17th and 22nd August 2020 prior to the IUCr Congress in Prague. Registration has already started. Further information about the school can be found on the website: https://www.xray.cz/iucr/workshops/nh/default.htm. Follow also our hashtag on Twitter, #IUCr2020CompSchool. Active developers of crystallographic software, tools and methods are invited to participate at this Computing School. The school is not introductory and it is recommended that participants already have some basic programming skills and crystallographic knowledge. Our aim is to discuss and exchange ideas and to tackle the challenges related to the method development in crystallography. Participants can be early-career scientists (PhD students, Postdocs, etc.) as well as established developers. Our confirmed speakers are: - Simon Billinge (Columbia University, USA) - Luc Bourhis (Bruker, France) - Paul Boyle (Western University, London, Ontario, Canada) - Iracema Caballero (Institut de Biologia Molecular de Barcelona, Spain) - Gemma de la Flor (Karlsruhe Institute of Technology, Germany) - Dorothee Liebschner (Lawrence Berkeley National Laboratory, USA) - Rafiga Masmaliyeva (Institute of Molecular Biology and Biotechnology, Azerbaijan) - Garib Murshudov (Laboratory of Molecular Biology-MRC, UK) - Reinhard Neder (Institute of Condensed Matter Physics, Erlangen, Germany) - Alexandre Ourjoumtsev (Institut de Génétique et de Biologie Moléculaire et Cellulaire, France) - Randy Read (University of Cambridge, UK) - Massimo Sammito (University of Cambridge, UK) - Arkadiy Simonov (Eidgenössische Technische Hochschule Zürich, Switzerland) - Melanie Vollmar (Diamond Light Source Ltd, Harwell Science & Innovation Campus, United Kingdom) - Thomas White (Center for Free-Electron Laser Science, Hamburg, Germany) For any questions regarding the school please contact us. Best wishes, Claudia Millán (cmncri at ibmb.csic.es) Martin Lutz (m.lutz at uu.nl) Jan Rohlicek (rohlicek at fzu.cz) PD. Please find attached a poster about the school that you can forward, together with this email, to people potentially interested in participating in the Computing School. ---------------------------------------------------------------------------------------- Claudia Millán (cmncri(a)ibmb.csic.es) Crystallographic Methods Group http://chango.ibmb.csic.es Institut de Biologia Molecular de Barcelona (IBMB-CSIC) Barcelona, Spain LinkedIn: es.linkedin.com/in/claudiamillan/ <http://es.linkedin.com/pub/claudia-mill%C3%A1n/60/a76/821/> ResearchGate: https://www.researchgate.net/profile/Claudia_Millan?ev=hdr_xprf Twitter: https://twitter.com/cheshireminima

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Berkeley Lab Exascale Computational Crystallographer
by Nicholas Sauter 19 Feb '20

19 Feb '20

Discover your future at Berkeley Lab! Berkeley Lab’s Molecular Biophysics & Integrated Bioimaging Division ( https://biosciences.lbl.gov/divisions/mbib/) has an opening for an Exascale Computational Crystallographer Project Scientist. The Project Scientist, with a strong interest in high-performance computing and an intuitive feel for experimental data, will be affiliated with the Exascale Computing Project, specifically Nick Sauter’s Data Analytics for X-ray Free Electron Lasers (XFELs) group focusing on scientific software for X-ray crystallography. The next decade of structural biology at the Linac Coherent Light Source (LCLS) will include groundbreaking advances in time-domain crystallography, performed at room temperature to preserve biologically relevant dynamic mechanisms. Considering the anticipated scale of these datasets, we have an ambitious collaboration between SLAC, LANL, and LBNL to utilize national supercomputer facilities for near real-time analysis, in close collaboration with scientists at NERSC (also located in Berkeley). The group’s projects will include: • Photosystem II, discovering the sequence of redox events leading to the release of molecular oxygen, using a combination of time-resolved crystallography and X-ray emission spectroscopy. https://doi.org/10.1038/s41586-018-0681-2 • Examining the electronic environment of metalloenzyme catalytic metals, with detection based on anomalous scattering. The Project Scientist will be positioned to launch into high-performance computing careers at a light source or other experimental facilities. https://doi.org/10.1107/S2059798320000418 Please have a look at our job posting at https://lbl.taleo.net/careersection/2/jobdetail.ftl?job=89727 Nicholas K. Sauter, Ph. D. Senior Scientist, Molecular Biophysics & Integrated Bioimaging Division Lawrence Berkeley National Laboratory 1 Cyclotron Rd., Bldg. 33R0345 Berkeley, CA 94720 (510) 486-5713

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Macromolecular Crystallography School, Madrid 2020 (MCS2020)
by Armando Albert 19 Feb '20

19 Feb '20

Dear colleagues, We are pleased to announce the 10th edition of the Macromolecular Crystallography School 2020, to be held at the Institute Química-Física Rocasolano- CSIC (Madrid, Spain). Dates: April 13 - 18, 2020 The workshop has been designed for postgraduate, postdoctoral and research scientists that deal with macromolecular crystallography and cryo EM but need further knowledge on the routine uses, the state of the art and fundamentals that underlie the modern techniques for macromolecular crystallography and cryo EM. The topics will cover crystallographic computing and fundamentals using XDS, CCP4 and Phenix, as well as the state of the art on topics such as the strategies for protein production, data collection, phasing, automated pipelines at synchrotron and refinement with ARCIMBOLDO, SHELX and SIR2014 and modeling with COOT. MCS2020 will provide six days of lectures and workshops. The course is designed for 25 highly motivated attendants. Requests to participate must be sent by a free-formated E-mail, before March 11th, 2020 to the following address: cursos(a)fgua.es <mailto:[email protected]>, indicating the motivation to participate and experience on macromolecular crystallography and including a letter of recommendation from PhD Director (only for PhD students). Invited speakers and tutors: - Maria Solá, Barcelona, Spain - Isabel Usón, Barcelona, Spain - Paul Adams, Berkeley, USA - Pavel Afonine, Berkeley, USA - Kay Diederichs, Konstanz, Germany - Paul Emsley, Cambridge, UK - Rafael Fernández-Leiro, Madrid, Spain - Carmelo Giacovazzo, Bari, Italy - Eugene Krissinel, Oxford, UK - Jose. A. Marquez, Grenoble, France - Claudia Millan, Barcelona, Spain - Begoña Monterroso, Madrid, Spain - Rob Nicholls, Cambridge, UK - Santosh Panjikar, Australia - Carmen San Martín, Madrid, Spain Please find attached the program of the Workshop, the application form and further information at http://www.xtal.iqfr.csic.es/MCS2020/ <http://www.xtal.iqfr.csic.es/MCS2020/> Organizers: Armando Albert (xalbert(a)iqfr.csic.es <mailto:[email protected]> ), Juan A. Hermoso (xjuan(a)iqfr.csic.es <mailto:[email protected]>) and Isabel Usón (iufcri(a)ibmb.csic.es <mailto:[email protected]>)

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EMBO meeting on “Molecular Neurobiology” 8-12 May 2020
by Janssen, B.J.C. (Bert) 17 Feb '20

17 Feb '20

Dear all, We would like to draw your attention to the EMBO workshop on "Molecular Neurobiology", taking place on the beautiful island of Crete on 8-12 May 2020. The meeting brings together world leading scientists, group leaders and young researchers with a keen interest in the latest science occurring at the interfaces of structural biology, biophysics, molecular & cellular imaging and neuroscience. Given its cross-disciplinary nature, the meeting presents a broad overview of molecular neurobiology, ample opportunities for discussions and a sneak peek into the latest developments. See http://meetings.embo.org/event/20-molneuro for more information and application guidelines, registration deadline is 15 Feb. 2020. Organizers: Alain Chédotal, Institut de la Vision, France Bert Janssen, Utrecht University, the Netherlands Chenghua Gu, Harvard University, USA Elena Seiradake, University of Oxford, UK Nektarios Tavernarakis, IMBB FORTH, Greece Best wishes Bert Bert Janssen Bijvoet Center for biomolecular research Utrecht University Padualaan 8, 3584 CH, Utrecht

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PhD position available
by Tobias Beck 17 Feb '20

17 Feb '20

Dear all, There is an opening for a PhD position in my group. The Beck group recently moved to Hamburg, where we have labs well-equipped for chemistry, biochemistry and molecular biology. Moreover, state-of-the-art facilities for structural characterizations such as PETRA III are close by. The project involves protein redesign, protein chemistry and characterization and more. The post is available immediately / upon arrangement. Full details of the post and the applications process are available here: https://www.uni-hamburg.de/uhh/stellenangebote/wissenschaftliches-personal/… The group homepage can be found here: https://www.chemie.uni-hamburg.de/institute/pc/arbeitsgruppen/beck.html Deadline for applications is March 15 2020. Please contact me for further information or informal inquiries: tobias.beck @chemie.uni-hamburg.de Best, Tobias. ____________________________________________________________ Prof. Dr. Tobias Beck University of Hamburg Department of Chemistry Institute of Physical Chemistry Grindelallee 117 D-20146 Hamburg Germany phone: +49 4042838 8210 fax: +49 4042838 3462 web: www.chemie.uni-hamburg.de/institute/pc/arbeitsgruppen/beck/ ____________________________________________________________

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Job Posting: Surrozen Inc., RA / SRA - Biophysics / Biochemistry
by Parthasarathy Sampathkumar 14 Feb '20

14 Feb '20

Dear All, Please allow me to post this link for RA / SRA - Biophysics / Biochemistry Position at Surrozen with focus on Antibody Developability and Structural Biology. https://apply.workable.com/surrozen/j/75748FA62D/ I request interested job seekers to apply directly online using the above link. Thanks, Best Wishes, Partha __________________________ Parthasarathy Sampathkumar PhD Senior Scientist, Surrozen Inc., 171 Oyster Point Blvd., Suite 400 South San Francisco, CA 94080 Email: partha(a)surrozen.com

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Neutrons in the Environment and Life Sciences Workshop - HANDS 2020
by Meilleur, Flora 13 Feb '20

13 Feb '20

First announcement HANDS 2020 HFIR/SNS Advanced Neutron Diffraction and Scattering Workshop Oak Ridge, TN. June 1 - June 5, 2020 Oak Ridge National Laboratory, in conjunction with North Carolina State University, and support from the National Science Foundation and the Shull Wollan Center - a Joint Institute for Neutron Scattering, celebrates a decade of neutron scattering education in structural biology at ORNL with the HFIR/SNS Advanced Neutron Diffraction and Scattering workshop (HANDS 2020). Detailed information can be found on the workshop web page: https://conference.sns.gov/event/217/. Application deadline: April 24, 2020 Fellowships to support travel and accommodation are available (subject to availability of funds) The workshop aims at enabling structural biologists to fully exploit the latest instrumentation and software development at the SNS and HFIR facilities at Oak Ridge National Laboratory. Participants of HANDS 2020 will become familiar with neutron techniques with hands-on experiments in sample preparation, crystallography, small angle scattering, reflectometry and neutron spin echo. The workshop is designed for graduate students, post-doctoral fellows and faculty with limited to no experience with neutron sciences. Flora Meilleur, Ph. D Neutron Scattering Scientist, Neutron Scattering Division Oak Ridge National Laboratory Associate Professor, Molecular and Structural Biochemistry North Carolina State University

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IUCr Committee on Data Workshops at IUCr Congress Prague
by John R Helliwell 13 Feb '20

13 Feb '20

Dear Colleagues, The IUCr Committee on Data has two workshops, one in macromolecular & one in chemical crystallography, to be held at IUCr Congress Prague, each to be held August 22nd 2020. See https://forums.iucr.org/viewtopic.php?f=39&t=429 Best wishes, John Emeritus Professor John R Helliwell DSc Chairman of the IUCr Committee on Data

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Phenix workshop at ACA 2020 (San Diego)
by Pavel Afonine 12 Feb '20

12 Feb '20

Dear Colleagues, please make a note of upcoming Phenix workshop focusing on crystallography and Cryo-EM tools for structure solution, August 2nd 2020 in San Diego, California. This is a day-long satellite workshop prior to ACA meeting. For schedule and registration see ACA 2020 web site: www.acameeting.com <https://www.acameeting.com/workshops> (Program -> Workshops). Looking forward to see you there! Pavel

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Postbaccalaureate and postdoc position in membrane protein structure and function lab at the NIH
by Anirban Banerjee 09 Feb '20

09 Feb '20

Dear colleague, I have openings for the two following positions in my lab. I am also attaching a word document if you wouldn’t mind kindly posting it at an appropriate place in your Department *Postbac position* Postbac position in my lab for two years starting from the coming summer. The NIH Postbac IRTA program provides recent college graduates who are planning to apply to graduate or professional (medical/dental/pharmacy) school an opportunity to dofull-time research at the NIH. For this position I am looking for someone who has experience with protein purification, has good organizational skills and work ethics, and the right mindset to pay attention to nitty-gritty details that are essential for working with membrane proteins. The candidate should apply to the NIH Postbac Program (https://www.training.nih.gov/programs/postbac_irta) and get in touch with me as well. Postbac candidates have to be US citizens or permanent residents. *Postdoctoral position* There is an open postdoctoral position for a membrane protein structure-function project in my lab at the NIH. We are currently focusing on integral membrane enzymes (*Science. *2018, doi: 10.1126/science.aao6326) and transporters of transition metal ions (*J Biol Chem.* 2018, doi: 10.1074/jbc.M117.817478). Here is the formal announcement - *EUNICE KENNEDY SHRIVER NATIONAL INSTITUTE OF CHILD HEALTH AND HUMAN DEVELOPMENT, BETHESDA, MD AND SURROUNDING AREA* *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 and cryoEM together with biophysical and biochemical methods such as reconstitution based assays, high resolution microscopy and small molecule screening 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. NICHD is now part of a consortium that has access to a Titan Krios on a regular basis. 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). *Qualifications:* The candidates should hold a Ph. D. degree (by the time of joining the lab), 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 mammalian expression system for protein purification 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. Thanks very much in advance for any help and apologies for the bother. Warm regards, Anirban Anirban Banerjee Head, Unit on Structural and Chemical Biology of Membrane Proteins Neurosciences and Cellular and Structural Biology Division Eunice Kennedy Shriver National Institute of Child Health and Human Development (NICHD) National Institutes of Health (NIH) Building 35, Room 2F-127 35A Convent Drive MSC 3758 Bethesda, MD 20892-3758 Tel: 301-496-4855 Fax: 301-402-9319 anirban.banerjee(a)nih.gov https://science.nichd.nih.gov/confluence/display/banerjee/Home >

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Validation_cryoEM Calculation the FSC model-map
by Marta Martinez 05 Feb '20

05 Feb '20

Dear all, we are wondering how the mask and unmasked values of the FSC model-map have been computed and how the mask is defined when the phenix tool phenix.validation_cryoem ("Comprenhensive Validation (cryo-EM)") is used. The motivation of this question comes from the results that we get when we have big maps (e.g. some viruses) and the atomic structure is determined only for the asymmetric subunit. We usually compute the validation considering both the whole map, and a fraction of the map that only contains the atomic structure of the asymmetric subunit (the atomic model is the same in both cases, the asymmetric subunit). We would expect the same results, as it happens for the validation statistics, but the FSC model-map values are different, especially when we talk about masked values. Recently we have checked that we have the same kind of results when we use small maps, so it doesn't seem to be due to the size of the map. Can you kindly explain the reason of these results and what we should expect in general. Is there any restriction when a fraction of the whole volume is selected? Thank you very much in advance. Regards, MARTA -- Marta Martinez Gonzalez Biocomputing Unit (Lab B13) National Center for Biotechnology-CSIC Darwin, 3. Campus de la Universidad Autonoma de Madrid 28049 Madrid. Spain Tel:+34 915854510 Fax:+34 913720112 E-mail: mmmtnez(a)cnb.csic.es

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Macromolecular Crystallography workshop in South America 2020
by Alejandro Buschiazzo 04 Feb '20

04 Feb '20

Dear colleagues, We are pleased to announce the 8th South American Macromolecular Crystallography School: Macromolecular Crystallography School 2020 "Structural Biology to enhance high impact research in health and disease” To be held at the Institut Pasteur de Montevideo (Uruguay) - September 9-19, 2020 http://pasteur.uy/novedades/mx2020/ The application deadline is July 9, 2020. For further inquiries : mx2020(a)pasteur.edu.uy <mailto:[email protected]> Main Topics: · data processing; · phasing and structure determination; · model refinement and validation; · introduction to crystallography + cryo-electron microscopy integration Confirmed speakers and tutors (so far... a few more will join the crew): Alejandro Buschiazzo (Institut Pasteur de Montevideo, Uruguay) Paul Emsley (Laboratory of Molecular Biology MRC, Cambridge, UK) Rafael Junqueira Borges (Instituto de Biociências UNESP, Botucatu, Brazil) Ronan Keegan (STFC Rutherford Appleton Lab - CCP4, Didcot, UK) Eugene Krissinel (STFC Rutherford Appleton Lab - CCP4, Didcot, UK) Joāo Muniz (Instituto de Fisica de São Carlos, Brazil) Garib Murshudov (Laboratory of Molecular Biology MRC, Cambridge, UK) Colin Palmer (STFC Rutherford Appleton Lab - CCP-EM, Didcot, UK) James Parkhurst (Diamond Light Source, Didcot, UK) Randy Read (University of Cambridge, UK) Kyle Stevenson (STFC Rutherford Appleton Lab - CCP4, Didcot, UK) Clemens Vonrhein (Global Phasing Ltd, Cambridge, UK) Please find the application form and further contact information at http://pasteur.uy/novedades/mx2020/ (this www site will be updated regularly, so stay tuned!) This Workshop is supported by the Collaborative Computational Project Nº4 (CCP4, UK) & Science and Technology Facilities Council (UK); the Centro de Biologia Estructural del Mercosur (CeBEM); and the Programa Iberoamericano de Ciencia y Tecnologia para el Desarrollo (CYTED) through de MICROBES consortium. Organizers: Alejandro Buschiazzo, PhD. Institut Pasteur de Montevideo, Uruguay Kyle Stevenson, DPhil. CCP4, STFC Rutherford Appleton Laboratory, United Kingdom Richard Garratt, PhD. Instituto de Fisica de Sao Carlos, USP, Brazil Applicants: 25 students will be selected, prioritizing 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 for details on application procedures. The application deadline is July 9, 2020. Please address further inquiries to: mx2020(a)pasteur.edu.uy <mailto:[email protected]> Looking forward to hosting you in Montevideo!

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A tool to build ordered water into cryo-EM maps
by Pavel Afonine 31 Jan '20

31 Jan '20

Hi, a quick announcement.. Phenix versions dev-3765 and newer now have a new tool to build ordered water into cryo-EM maps, command line only for the moment. To get latest version: http://phenix-online.org/download/nightly_builds.cgi Use example: phenix.douse model.pdb map.mrc Some background: http://phenix-online.org/presentations/water.pdf This is still work in progress. Any feedback is very much appreciated! Happy Friday, Pavel

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Understanding Biology Through Structure, Santa Fe March 16-20
by Tom Terwilliger 28 Jan '20

28 Jan '20

Hi Structural Biology colleagues! Registration is still open for Understanding Biology through Structure 2020 (https://cvent.me/4kq9P March 16-20, 2020 in Santa Fe, NM). Poster abstracts can be submitted through Feb. 16. The conference is a forum where students, postdocs and established researchers can meet each other and discuss the latest methods and results. There will be an opportunity for all participants to present posters. Registration for the meeting is limited to 120. Speakers include Ilme Schlichting,Yvonne Jones, Hao Wu, Tom Terwilliger, Peijun Zhang, Christopher Russo, Claudio Ciferri, David Stuart, Blake Wiedenheft, Ci Ji Lim, Robert Stroud, Wayne Hendrickson, Bonnie Murphy, Anne Houdusse-Juille, Sonja Lonrenz, Chris Hill, Chun-wa Chung, Jian Payandeh, Amit Sharma, Marissa Matsumoto, Suzanne Scarlata, Osamu Nureki, Natalia Jura, Erica Ollmann Saphire, Eva Nogales, Andrej Sali, Anke Bill, Joanna Sulkowska, David Eisenberg, Marie Pancera, Karla Satchell, Jacques Philippe Colletier, Christopher Neale, and Tom Blundell. A Phenix crystallography/cryo-EM workshop will be held after the last day of the meeting (workshop is March 20). This is a great chance to ask questions about your own data. Sign up when you register for the meeting. All the best, Tom T -- Thomas C Terwilliger Laboratory Fellow, Los Alamos National Laboratory Senior Scientist, New Mexico Consortium 100 Entrada Dr, Los Alamos, NM 87544 Email: tterwilliger(a)newmexicoconsortium.org Tel: 505-431-0010

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Error message when adding ions
by ahmed 23 Jan '20

23 Jan '20

Dear Phenix community, I was wondering whether you experienced previously this problem. I'm running the 1.17.1-3600 version under ubuntu 16. when I do refinment and try to add ions an error message appear : out = cStringIO.StringIO()NameError: global name 'cStringIO' is not definedCAUGHT EXCEPTION: (argument #559)ARGUMENT LEADING TO EXCEPTION: 6099Traceback (most recent cell last):File "usr/local/phenix-1.17.1-3600/modules/cctbx_project/libtbx/easy_mp.py", line 181, in_call_result = 0.func(arg)File "usr/local/phenix-1.17.1-3600/modules/cctbx_project/libtbx/ions/identify.py", line 1435, in_call_out = cStringIO.StringIO()NameError: global name 'cStringIO' is not defined Thanks for your help. RegardsAhmed

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Phenix Postdoc Position - Berkeley, California
by Paul Adams 22 Jan '20

22 Jan '20

Postdoctoral Researcher Lawrence Berkeley Laboratory Job ID: 89267 Division: Molecular Biophysics & Integrated Bioimaging (Computational Crystallography Initiative) Date Opened: 12/23/2019 Summary: Berkeley Lab’s Molecular Biophysics and Integrated Bioimaging Division has an opening for a Postdoctoral Researcher. In this role you will develop new computational methods for the structure determination and refinement of protein structures using the PHENIX software system. Primary duties and responsibilities will include development and implementation of numerical methods and new computational protocols, including the application of machine learning methods. The Phenix software is used worldwide for the determination of atomic structures using X-ray and neutron crystallography and cryo-electron microscopy. The software is developed as part of an international collaboration supported by the National Institutes of Health and the Phenix Industrial Consortium. To apply visit - https://lbl.taleo.net/careersection/2/jobdetail.ftl?job=89267 Duties: • Development and implementation of computational algorithms for structure determination using crystallography and cryo-electron microscopy including: improved methods for the optimization of models and automated detection of model heterogeneity. • Application of machine learning methods to problems in crystallography and cryo-electron microscopy. • Develop and test new components of the PHENIX software system in collaboration with others • Document software developments. • Collaborate with other researchers in the PHENIX program. • Interact with P.I.s, other postdocs, scientists and external collaborators involved in the PHENIX project. • Publication of research results in scientific journals and presentation of results at scientific meetings. Additional Responsibilities as needed: • Participate in workshop and tutorials to educate researchers in the use of Phenix • Actively participate in writing progress reports What is Required: • Ph.D. in computational crystallography, computational cryo-electron microscopy, computational biology, bioinformatics, computational chemistry or a related field • Demonstrated experience in developing computational algorithms for solving problems • Demonstrated experience with computational methods development • Publications in macromolecular crystallography, cryo-electron microscopy or closely related fields • Familiarity with Python, C++ and other software development tools • Good programming and mathematical skills • Strong interpersonal skills and the ability to work in a team environment Additional Desired Qualifications: • Familiarity with macromolecular structure or computational chemistry. • Experience with the practical aspects of crystallography and/or cryo-electron microscopy. The posting shall remain open until the position is filled. Notes: • This is a full time, 2 year postdoctoral appointment with the possibility of renewal based upon satisfactory job performance, continuing availability of funds and ongoing operational needs. You must have less than 3 years paid postdoctoral experience. Salary for Postdoctoral positions depends on years of experience post-degree. • Full-time, M-F, exempt (monthly paid) from overtime pay. • This position is represented by a union for collective bargaining purposes. • Salary will be predetermined based on postdoctoral step rates. • This position may be subject to a background check. Any convictions will be evaluated to determine if they directly relate to the responsibilities and requirements of the position. Having a conviction history will not automatically disqualify an applicant from being considered for employment. • Work will be primarily performed at: Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA. Learn About Berkeley Lab: Berkeley Lab (LBNL) 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. Working at Berkeley Lab has many rewards including a competitive compensation program, excellent health and welfare programs, a retirement program that is second to none, and outstanding development opportunities. To view information about the many rewards that are offered at Berkeley Lab- Click Here. Equal Employment Opportunity: Berkeley Lab is an Equal Opportunity/Affirmative Action Employer. All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, or protected veteran status. Berkeley Lab is in compliance with the Pay Transparency Nondiscrimination Provision under 41 CFR 60-1.4. Click here to view the poster and supplement: "Equal Employment Opportunity is the Law. -- Paul Adams Division Director, Molecular Biophysics & Integrated Bioimaging, LBL (http://biosciences.lbl.gov/divisions/mbib) Principal Investigator, Computational Crystallography Initiative, LBL (http://cci.lbl.gov) Vice President for Technology, the Joint BioEnergy Institute (http://www.jbei.org) Principal Investigator, ALS-ENABLE, Advanced Light Source (http://als-enable.lbl.gov) Division Deputy for Biosciences, Advanced Light Source (https://als.lbl.gov) Laboratory Research Manager, ENIGMA Science Focus Area (http://enigma.lbl.gov) Adjunct Professor, Department of Bioengineering, U.C. Berkeley (http://bioeng.berkeley.edu) Adjunct Professor, Comparative Biochemistry, U.C. Berkeley (http://compbiochem.berkeley.edu) Building 33, Room 347 Building 978, Room 4126 Building 977, Room 180C Tel: 1-510-486-4225 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 33R0345 Berkeley, CA 94720, USA. Executive Assistant: Ashley Dawn [ ashleydawn(a)lbl.gov ][ 1-510-486-5455 ] --

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Postdoc position in methods development at LBNL
by Dorothee Liebschner 22 Jan '20

22 Jan '20

Announcing a postdoc position on behalf of Dr. Kanupriya Pande: ======================================================================== Post-doc position in computational methods development in the Molecular Biophysics and Integrated Bioimaging division at LBL. The overall objectives of the project are to develop theory and computation to extract conformational heterogeneity and disorder from diffraction and imaging data. The position is available immediately with an initial appointment for 2 years with the possibility of renewal based upon satisfactory job performance, continuing availability of funds and ongoing operational needs. Qualified candidates must have a PhD in Biophysics, Physics, Mathematics, Chemistry, or related fields. https://lbl.referrals.selectminds.com/jobs/computational-biologist-postdoc-… ======================================================================== -- Project Scientist, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory 1 Cyclotron Road, M/S 33R0345 Berkeley, CA 94720 Tel: (510) 486-5709 Fax: (510) 486-5909 Web: https://phenix-online.org

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Re: [phenixbb] How critical is ncs operator for real space refinement
by BuddySphinx 22 Jan '20

22 Jan '20

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How critical is ncs operator for real space refinement
by Yangqi Gu 21 Jan '20

21 Jan '20

Dear PHENIX developers, I have a question about NCS operator. Since I have a cryo-EM map and I want to refine my filament coordinates within the map. I generated the coordinate map manually in Chimera by building multiple chains with rigid body refinement. Since I did not generate the NCS operator file (I tried by doing map symmetry, it did not give me the right helical symmetry), I did not refine with ncs restraints. I am wondering in this case, how critical it is to refine a model with helical symmetry applied. Is it a must or can I go with the way I did? Hope to hear from you soon! Best, Yangqi

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Re: [phenixbb] How critical is ncs operator for real space refinement
by BuddySphinx 21 Jan '20

21 Jan '20

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isomorphous Fobs-Fobs maps
by Schulz, Eike-Christian 20 Jan '20

20 Jan '20

Dear all, we have recently tried to calculate isomorphous difference maps with phenix using the GUI. Unfortunately, we found that the results do _not_ seem to produce results that we would expect of a true difference map. Rather the resulting maps appear to show noise. We speculate that this is the result of _not_ scaling the datasets together. - Is this correct ? Applying the "multiscaling method" found in the advanced options changes the result, but it is still inconsistent with what we gain from e.g. the CCP4 procedures. Unfortunately, there is no online documentation to this tool. - Is there a way to scale the data to a reference before calculating the difference maps? - What is the proposed way of using this tool ? - Are there known bugs in the GUI version that are absent in the command line edition? With best regards, Eike

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Open scientist position at the EMBL-Grenoble - Project leader for ID30A/MASSIF-1 beamline upgrade
by Andrew MC CARTHY 13 Jan '20

13 Jan '20

Dear all, We have an open scientist position at the EMBL-Grenoble for a Project leader to oversee our contribution to the upgrade of the fully automated ID30A/MASSIF-1 macromolecular crystallography beamline at the ESRF. This is an exciting opportunity for an ambitious individual to join a team of scientists and engineers from the EMBL and ESRF in developing fully automated data collection protocols to maximise the scientific potential of the ESRF Extremely Brilliant Source upgrade. Closing date: Feb. 7th 2020. Interview date: March 6th, 2020 You can read more about the position and submit your application at: https://www.embl.de/jobs/searchjobs/index.php?ref=GR00139 Best regards, Andrew

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