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Re: [phenixbb] Pb installing cryo_fit gromacs
by Luca Jovine 03 May '23

03 May '23

Hi Philippe, It’s not an optimal workaround, but you can try using CFLAGS="-Wno-error=implicit-function-declaration" … Best, Luca - Luca Jovine, Ph.D. Professor of Structural Biology, Member of EMBO and the Nobel Assembly Karolinska Institutet Department of Biosciences and Nutrition Medicinaren 25 Neo Blickagången 16, SE-141 83 Huddinge, Sweden E-mail: luca.jovine(a)ki.se W3: http://jovinelab.org From: <phenixbb-bounces(a)phenix-online.org> on behalf of CUNIASSE Philippe <Philippe.CUNIASSE(a)cea.fr> Date: Wednesday, 3 May 2023 at 15:09 To: "phenixbb(a)phenix-online.org" <phenixbb(a)phenix-online.org> Subject: [phenixbb] Pb installing cryo_fit gromacs You don't often get email from philippe.cuniasse(a)cea.fr. Learn why this is important<https://aka.ms/LearnAboutSenderIdentification> Dear all, I tried to install Cryo_fit on my labtop Macbook pro M1 running OSX 13.0. The installation of the Cryo_fit itself in Phenix went well. I then tried to install gromacs (gromacs-4.5.5_cryo_fit) following the instructions found on https://phenix-online.org/documentation/tutorials/cryo_fit_install.html#id1 But during the compilation, I encoutered the following error that stops the process. cc -DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2 -I../../include -DGMXLIBDIR=\"/Applications/phenix-1.20.1-4487/modules/cryo_fit/cryo_fit/share/top\" -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -msse2 -std=gnu99 -I./include -MT md.o -MD -MP -MF .deps/md.Tpo -c -o md.o md.c md.c:414:9: error: call to undeclared function 'please_cite'; ISO C99 and later do not support implicit function declarations [-Wimplicit-function-declaration] please_cite(stderr,"Kim2019"); ^ md.c:421:23: warning: passing 'const char *' to parameter of type 'char *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] init_em_map(fplog,ftp2fn(efEMM, nfile, fnm), emmap, ir, state_global,cr); ^~~~~~~~~~~~~~~~~~~~~~~~~ ../../include/cryoem.h:43:44: note: passing argument to parameter 'emfile' here extern void init_em_map(FILE *fplog, char *emfile,t_emmap *emmap, t_inputrec *ir, t_state *state, t_commrec *cr); ^ 1 warning and 1 error generated. I did it under a bash shell, Python version : 2.7.15 cc --version Apple clang version 14.0.3 (clang-1403.0.22.14.1) Target: arm64-apple-darwin22.1.0 Thread model: posix InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin Any suggestion to solve it ? Thanks in advance for your help. Philippe. ----------------------------------------------- Philippe Cuniasse, PhD/HDR. Institut de Biologie Integrative de la cellule. UMR 9198 CNRS-CEA-Univ Paris Sud Bat 144 CE-Saclay 91191 Gif-sur-Yvette Cedex France Tel: (33) 1 69 08 56 35 Fax: (33) 1 69 08 47 12 Email: philippe.cuniasse(a)cea.fr<mailto:[email protected]> Web: http://biodev.cea.fr/rasmot3d/ [signature_1537351220][signature_732259530][signature_3011392973] ----------------------------------------------- När du skickar e-post till Karolinska Institutet (KI) innebär detta att KI kommer att behandla dina personuppgifter. Här finns information om hur KI behandlar personuppgifter<https://ki.se/medarbetare/integritetsskyddspolicy>. Sending email to Karolinska Institutet (KI) will result in KI processing your personal data. You can read more about KI’s processing of personal data here<https://ki.se/en/staff/data-protection-policy>.

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Pb installing cryo_fit gromacs
by CUNIASSE Philippe 03 May '23

03 May '23

Dear all, I tried to install Cryo_fit on my labtop Macbook pro M1 running OSX 13.0. The installation of the Cryo_fit itself in Phenix went well. I then tried to install gromacs (gromacs-4.5.5_cryo_fit) following the instructions found on https://phenix-online.org/documentation/tutorials/cryo_fit_install.html#id1 But during the compilation, I encoutered the following error that stops the process. cc -DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2 -I../../include -DGMXLIBDIR=\"/Applications/phenix-1.20.1-4487/modules/cryo_fit/cryo_fit/share/top\" -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -msse2 -std=gnu99 -I./include -MT md.o -MD -MP -MF .deps/md.Tpo -c -o md.o md.c md.c:414:9: error: call to undeclared function 'please_cite'; ISO C99 and later do not support implicit function declarations [-Wimplicit-function-declaration] please_cite(stderr,"Kim2019"); ^ md.c:421:23: warning: passing 'const char *' to parameter of type 'char *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] init_em_map(fplog,ftp2fn(efEMM, nfile, fnm), emmap, ir, state_global,cr); ^~~~~~~~~~~~~~~~~~~~~~~~~ ../../include/cryoem.h:43:44: note: passing argument to parameter 'emfile' here extern void init_em_map(FILE *fplog, char *emfile,t_emmap *emmap, t_inputrec *ir, t_state *state, t_commrec *cr); ^ 1 warning and 1 error generated. I did it under a bash shell, Python version : 2.7.15 cc --version Apple clang version 14.0.3 (clang-1403.0.22.14.1) Target: arm64-apple-darwin22.1.0 Thread model: posix InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin Any suggestion to solve it ? Thanks in advance for your help. Philippe. ----------------------------------------------- Philippe Cuniasse, PhD/HDR. Institut de Biologie Integrative de la cellule. UMR 9198 CNRS-CEA-Univ Paris Sud Bat 144 CE-Saclay 91191 Gif-sur-Yvette Cedex France Tel: (33) 1 69 08 56 35 Fax: (33) 1 69 08 47 12 Email: philippe.cuniasse(a)cea.fr<mailto:[email protected]> Web: http://biodev.cea.fr/rasmot3d/ [signature_1537351220][signature_732259530][signature_3011392973] -----------------------------------------------

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Virtual Crash Course - Understanding PDBx/mmCIF | May 3rd | REGISTER NOW!
by Chenghua Shao 02 May '23

02 May '23

*Use PDB data to their full extent: Understanding PDBx/mmCIF * Wednesday, May 3rd 2023 | 1:00 PM EDT Registration: go.rutgers.edu/u3vpwjet <https://go.rutgers.edu/u3vpwjet> * This RCSB Protein Data Bank (PDB) virtual course will be broadcast on Zoom. Please fill out the registration form to receive the Zoom link. Registration will be available online from March 1, 2023 to May 3, 2023. LEARNING OBJECTIVES Understand the basics of PDBx/mmCIF data dictionary and file format that underpin archiving of more than 200,000 experimentally determined three-dimensional biostructures in the PDB. Learn about software tools for generating and working with PDBx/mmCIF files, and programmatic access for harvesting PDB data. Main topics: * PDBx/mmCIF format description and examples * PDBx/mmCIF data model * Software tools for generating, editing, and visualizing PDBx/mmCIF files * PDBx/mmCIF dictionary extensions, including ModelCIF for computed structure models (CSM) from AI/ML * Parsing data from PDBx/mmCIF files for your research *WHO SHOULD ATTEND * Professionals and graduate students interested in learning about strategies to take full advantage of PDB data in the fields of: * Structural biology * Cheminformatics and computational chemistry * Bioinformatics and computational biology *PROGRAM* | Download Printable Program <https://iqb.rutgers.edu/sites/iqb.rutgers.edu/files/crashcourses/mmCIF-cras…> 1:00–1:10 PM Welcome Stephen K. Burley, M.D., D.Phil. Director, RCSB PDB and Founding Director, Institute for Quantitative Biomedicine, Rutgers University 1:10–1:25 PM Introduction and course objectives Gregg Crichlow, Ph.D., RCSB PDB, Rutgers University 1:25–1:45 PM PDBx/mmCIF format - Not your parents’ legacy PDB format Ezra Peisach, Ph.D., RCSB PDB, Rutgers University 1:45–2:05 PM PDBx/mmCIF data files - Lifting the lid off the black box Brian Hudson, Ph.D., RCSB PDB, Rutgers University 2:05–2:50 PM Programmatic data access and analysis using PDBx/mmCIF files Irina Persikova, Ph.D. and Chenghua Shao, Ph.D., RCSB PDB, Rutgers University 2:50–3:00 PM Closing remarks and acknowledgements Stephen K. Burley, M.D., D.Phil. Development and management of the PDBx/mmCIF data dictionary is a collaborative effort involving RCSB PDB, Worldwide Protein Data Bank (wwPDB, wwPDB.org <http://www.wwpdb.org/>) partners, and members of the wwPDB PDBx/mmCIF Working Group (wwpdb.org/task/mmcif <https://www.wwpdb.org/task/mmcif>). CO-ORGANIZERS RCSB PDB Biocurators: Gregg Crichlow, Justin Flatt, Sutapa Ghosh, Brian Hudson, Yuhe Liang, Ezra Peisach, Irina Persikova, Monica Sekharan, Chenghua Shao, Jasmine Young (Rutgers, The State University of New Jersey). *QUESTIONS* Contact Michelle Sanghera msanghera(a)iqb.rutgers.edu *CO-SPONSORS * ** RCSB Protein Data Bank rcsb.org <https://www.rcsb.org/> RCSB PDB is managed by Rutgers, UCSD/SDSC, and UCSF. RCSB PDB is supported by grants from the NSF (DBI-1832184), the US DoE (DE-SC0019749), and the NIH (R01GM133198). RCSB PDB is a founding member of the wwPDB. Institute for Quantitative Biomedicine iqb.rutgers.edu <https://iqb.rutgers.edu/>

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Fwd: Postdoc position in San Antonio, TX
by Yogesh Gupta 14 Apr '23

14 Apr '23

*NIH-funded Postdoctoral Associate position in Structural Virology at the University of Texas Health Science Center, San Antonio* The laboratory of Dr. Yogesh Gupta (http://ccri.uthscsa.edu/YGupta.html) is seeking an enthusiastic Postdoctoral Associate to study the structures and specificity of RNA modification enzymes. We will mainly use X-ray crystallography and cryo-EM to study the mechanisms and develop small molecule antiviral candidates. We provide a rich multi-disciplinary environment and access to cutting-edge technologies to our trainees. Further details of our recent work can be found here: Elife. 2022 Jan 21;11:e67150. doi: 10.7554/eLife.67150 <https://elifesciences.org/articles/67150>. Nature Communications. 2021 Jun 2; 12: 3287. PMID: 34078893. doi: 10.1038/s41467-021-23594-y <https://www.nature.com/articles/s41467-021-23594-y> Nature Communications. 2020 Jul 24;11(1):3718. PMID: 32709886. doi: 10.1038/s41467-020-17496-8 <https://www.nature.com/articles/s41467-020-17496-8> Preference will be given to applicants with demonstrated experience in protein purification from insect or mammalian cells, protein/nucleic acid biochemistry, X-ray crystallography, and cryo-EM. Candidates are expected to possess strong organizational and interpersonal skills and the ability to work independently but also effectively and collaboratively as part of a team. An ideal candidate should hold (or soon expect to) a Ph.D. or equivalent degree in biochemistry/biophysics/structural biology. The Greehey Children’s Cancer Research Institute (GCCRI) is a unique, specialized cancer research center of UT Health Science Center San Antonio, focusing on basic and translational research. It occupies a state-of-the-art 100,000 sq. foot research facility on the university’s Greehey Academic and Research Campus. The GCCRI has significant external funding, a large endowment from the state, and links to philanthropic entities. San Antonio is the nation’s seventh-largest city and is located at the edge of the beautiful Texas Hill Country. San Antonio offers a rich, multicultural community, affordable cost of living, excellent weather, and a thriving biomedical industry. There is no state income tax in Texas. Salary is competitive and commensurate with experience. Interested candidates can apply by sending a short description of their research accomplishments and a CV with the contact information of 3 references to Dr. Yogesh Gupta (email: guptay(a)uthscsa.edu). *All Postdoctoral appointments are designated as security-sensitive positions. UT Health San Antonio is an Equal Opportunity/Affirmative Action Employer, including protected veterans and persons with disabilities.* -- Yogesh Gupta, Ph.D. Associate Professor Department of Biochemistry and Structural Biology University of Texas Health Science Center at San Antonio 8403 Floyd Curl Drive, San Antonio, TX, USA 78229 http://ccri.uthscsa.edu/YGupta.html

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Potential website disruptions
by Billy Poon 11 Apr '23

11 Apr '23

Hi everyone, We are doing some maintenance on our websites, https://phenix-online.org and https://cci.lbl.gov, over the next few days. There may be some disruptions. Thanks in advance for your patience. -- Billy K. Poon Research Scientist, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory 1 Cyclotron Road, M/S 33R0345 Berkeley, CA 94720 Fax: (510) 486-5909 Web: https://phenix-online.org

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ALS Webinar April 10th
by Paul Adams 05 Apr '23

05 Apr '23

Dear Colleagues, A reminder that we will be hosting a webinar (registration link below) that provides information for the synchrotron structural biology user community about accessing the resources at the Advanced Light Source in Berkeley. This is timely because of the imminent closure of the Advanced Photon Source for a year for their upgrade. Synchrotron capacity for biosciences research will be significantly impacted, and we want to be sure that the community has information about alternative facilities during the APS dark time. http://als-enable.lbl.gov/wordpress/2023/03/14/als-enable-webinar-april-10t… The webinar will cover capabilities at the beamlines in macromolecular crystallography, small angle X-ray scattering, and X-ray footprinting, as well as information on how to apply for beamtime. While the webinar is of most relevance to the US research community, we welcome participation by anyone who is interested. Cheers, Paul -- Paul Adams (he/him/his) Associate Laboratory Director for Biosciences, LBL (https://biosciences.lbl.gov) 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) Laboratory Research Manager, ENIGMA Science Focus Area (http://enigma.lbl.gov) Adjunct Professor, Department of Bioengineering, UC Berkeley (http://bioeng.berkeley.edu) Member of the Graduate Group in Comparative Biochemistry, UC Berkeley (http://compbiochem.berkeley.edu) Building 33, Room 250 Building 978, Room 4126 Building 977, Room 268 Tel: 1-510-486-4225 http://cci.lbl.gov/paul ORCID: 0000-0001-9333-8219 Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 33R0345 Berkeley, CA 94720, USA. Executive Assistant: Michael Espinosa [ MEEspinosa(a)lbl.gov ][ 1-510-333-6788 ] Phenix Consortium: Ashley Dawn [ AshleyDawn(a)lbl.gov ][ 1-510-486-5455 ] --

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Postdoctoral position in structure of sugar and phytohormone transporting membrane proteins at Aarhus University, Denmark.
by Bjørn Panyella Pedersen 03 Apr '23

03 Apr '23

Dear colleagues, Please pass this along anyone who might be interested. Thanks! /Bjørn Postdoctoral position in structure of sugar and phytohormone transporting membrane proteins at Aarhus University, Denmark. online posting: https://www.au.dk/om/stillinger/job/postdoctoral-position-in-structure-of-s… We are looking for a highly skilled and motivated postdoc with an interest in working on sugar and hormone transporting membrane transporters and preferably with a proven track record in the area of structural and/or functional analysis of membrane proteins. The position will be open from summer 2023, but starting date is negotiable. Funding is available for at least 2 years of employment, with an extension possible for up to 4 years. The position: The position seeks to strengthen ongoing activities in the our group related to the function and mechanism of sugar-transporting and hormone-transporting membrane proteins in plants (pedersenlab.dk). Examples of our research can be found in: Bavnhøj et al. “Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H+ symporter STP10” Nature Plants 7 (2021) Ung et al. “Structures and mechanism of the plant PIN-FORMED auxin transporter” Nature 609 (2022). The laboratory's interest is the interplay between structure and function of transmembrane transport processes with a focus on metabolite uptake systems and proton driven transport, and the methods uses are primarily structural biology (cryo-EM, crystallography) and biochemistry. The group is part of the Section of Structural Biology at Aarhus University. The candidate: A successful candidate has a relevant Ph.D. degree and a solid and documented background in structural biology, biochemistry and/or biophysics. Experience with membrane protein expression and purification is favored, and the candidate must demonstrate an ability and interest to work with membrane proteins with a structural aim. Applicants should be ambitious, show strong collaborative skills, and be able to take initiatives and responsibility within the work environment. The successful candidate is offered: - access to a well-developed research infrastructure. - an exciting interdisciplinary environment with many national, international and industrial collaborators. - a research climate inviting lively, open and critical discussion within and across different fields of research. - a working environment with teamwork, close working relations, network activities among young scientists and social activities. - a workplace characterized by professionalism, equality and a healthy work-life balance. The city: In Aarhus you have easy access to beautiful nature, an exciting culture and city life as well as a safe environment for children - a great place for the whole family. The city of Aarhus has everything you need: exciting national and international jobs, delightful residential areas, a rich cultural life, and beautiful surrounding landscape of woods and coastline that make Aarhus a wonderful place to live and work. See “life in Denmark” at Aarhus and surroundings for further details on the city and the university (https://international.au.dk/life/locations/aarhusandsurroundings). Deadline: All applications must be made online and received by 15. May. 2023. See deails here: https://www.au.dk/om/stillinger/job/postdoctoral-position-in-structure-of-s…

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restraints_edits.params -- inquiries -- issues
by p.auffinger 30 Mar '23

30 Mar '23

Hi phenix users, I started to add restraints to a large ribosomal file by using the file (in full) below. I encountered two issues: 1) The first one is: how to use this file in the GUI? It seems to get rejected while its accepted when I run phenix through the command line. 2) The second is: restraints involving water molecules with residue numbers > 9999 get rejected. Could that limit be overcome through a future patch? ### refinement.geometry_restraints.edits { MG_8078 = chain 0 and resname MG and resid 8078 and name MG W_12641 = chain 0 and resname HOH and resid 12641 and name O bond { action = *add atom_selection_1 = $MG_8078 atom_selection_2 = $W_12641 symmetry_operation = None distance_ideal = 2.2 sigma = 0.1 slack = None } } ### Thanks for any thoughts on this, Pascal ----- Pascal Auffinger IBMC/CNRS 15 rue René Descartes 67084 Strasbourg Cedex p.auffinger(a)ibmc-cnrs.unistra.fr -----

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27th Annual SCSB Structural Biology Symposium - Registration NOW OPEN
by White, Mark 21 Mar '23

21 Mar '23

You and your colleagues are cordially invited to join us for the 27th Annual Structural Biology Symposium to be held on April 29, 2023 in Levin Hall, UTMB Galveston. The meeting is organized by the Sealy Center for Structural Biology & Molecular Biophysics and co-sponsored by the Keck Center for Computational & Structural Biology. This year’s speakers include: Yunfeng Chen Ph.D. Univ. of Texas Medical Branch Ruben L. Gonzalez Jr., Ph.D. Columbia University John A. Tainer, Ph.D. University of Texas MD Anderson Cancer Center David W. Taylor, Ph.D. University of Texas Junjie Zhang Ph.D. Texas A&M University To register or for more information, visit https://scsb.utmb.edu/symposium Mark Andrew White, Ph.D. Associate Professor of Biochemistry & Molecular Biology, UTMB, Galveston, TX 409.747.4747 https://xray.utmb.edu ________________________________

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Save the date! “Not the GRC” on Diffraction Methods in Structural Biology 2024
by Winter, Graeme (DLSLtd,RAL,LSCI) 17 Mar '23

17 Mar '23

Good afternoon all, “Not the Gordon Research Conference” on Diffraction Methods in Structural Biology 2024 - Experiments and Measurements Organisers: Graeme Winter, Kunio Hirata (NTGRC-chairs) Helena Taberman, Ali Ebrahim (NTGRS-chairs) Local organisers - Arwen Pearson, Ashwin Chari As you will have seen from a message from James Holton last year, the GRC have decided that the 2024 meeting on Diffraction Methods will not be further supported. We are not deterred! A number of the GRC ex-chairs and those nominated for chairing the next meeting feel that this opportunity for the diffraction methods community to come together is important enough that it should continue to happen, even without GRC support. We are therefore delighted to launch the “Not-the-GRC Diffraction methods in Structural Biology”. The topic of the meeting will be “Experiments and Measurements” and we have a great lineup of speakers in mind. Where: https://www.harnackhaus-berlin.mpg.de/en When: 21st - 27th July 2024 i.e. about when the next diffraction methods meeting would have been. Starting with the model of the GRC, since we collectively believe it is a fantastic meeting, we plan to make a few improvements (better accommodation and acoustics, fewer minimum attendees to keep the feel of a small meeting) and we will keep the equivalent of the GRS before the main meeting, as well as the free afternoons for collaborative discussion, and the strong emphasis on being able to talk to everyone. We will also keep the focus on new ideas and so follow the protocol of not recording presentations and encouraging the presentation of unpublished data and ideas. With that in mind, this will be a small meeting (100-120 maximum) so there will be an application process and we will open registration in January 2024. We also want as many early career people as possible - the last GRC was refreshing and fun with a lot of new faces, and this is something we want to build on. So, please hold the date in your calendar and we look forward to sharing the scientific programme with you in the coming months and seeing many of you in Berlin next summer. All the best Graeme, Kunio, Helena, Ali, Arwen and Ashwin -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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