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Additional conformations and partially occupied waters
by Helena Taberman 30 Jan '16

30 Jan '16

Hi, I’m trying to refine a structure determined to 1.6 Å resolution. There’s several residues with additional conformations and waters with partial occupancies stating that they would be there when the conformation of the residues allows it. When I try to refine these conformations and partially occupied waters together the refinement kicks the second conformations and water molecules out of their densities, since they are obviously too close to the other additional conformations of the residues or the following residues. What could I do? Should I somehow group them together or what? Best regards, Helena Helena Taberman, Ph.D. University of Eastern Finland Department of Chemistry Joensuu Campus P.O. Box 111 FI-80101 Joensuu, FINLAND Mobile: +358 50 337 2488

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Phenix Refine Place Elemental Ions
by Xiao Lei 30 Jan '16

30 Jan '16

Hi Phenixbb members, I have a dataset of 2.7A resolution and solved by molecular replacement. Now I am refining my structure using Phenix Refine (Fedora; Version 1.10.1). I'd like to try "place elemental ions" option in the GUI. I read the Phenix refine manual and it says: " to enable this option, simply enter a list of the elements to search for; this will also enable solvent picking as a first step. This option is not recommended if you have data worse than 3.0A resolution, and works best with anomalous data." I have questions about this: 1. In my crystallization condition I have 80 mM CaCl2 and 5mM MgCl2. How should I enter the ions to search for into the GUI? Should I enter "Ca; Mg" or "Ca and Mg" or "Calcium and Magnesium" ? I wonder how the Phenix Refine can really differentiate Ca or Mg in the map. 2. Phenix Refine says the place elemental ion option works best with anomalous data, does the anomalous completeness needs to be over 80% to consider anomalous data? Tough I did not do MIR or Selenium which produces anomalous signals for phase, Phenix Xtriage shows my data has anomalous completeness around 70% (I even do not know what caused the anomalous signal in my dataset). Does this help Phenix Refine to locate elemental ions? Thanks ahead.

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American Crystallographic Association Annual Meeting - Call for papers
by Terwilliger, Thomas Charles 29 Jan '16

29 Jan '16

Hi Phenix colleagues! Here is the announcement of the American Crystallographic Association 2016 Annual Meeting July 22 - 26 in Denver, Colorado! All the best, Tom T Tom Terwilliger 2016 ACA President Call for Papers for the American Crystallographic Association 2016 Annual Meeting July 22 - 26 in Denver, Colorado Web site: http://www.amercrystalassn.org/2016-meeting-homepage Abstract deadline is March 31 * Exciting sessions highlighting structural dynamics, sessions on sources, methods, and results. These include opportunities from new and improved instrumentation, single/multiple crystal, powder and solution methods, and hot structural results. * Full scientific program at www.amercrystalassn.org/2016-meeting-homepage * Sessions for young scientists on career directions, reviewer practices and more * Lower registration fees for members * No abstract submission fee * Travel funding for young scientists * 40% of all talks chosen from contributed abstracts * Held at the Denver Sheraton, in the heart of the city * Special, reduced hotel rates for Students & Postdocs Links to the meeting: Registration: http://www.amercrystalassn.org/2016-registration Students: http://www.amercrystalassn.org/2016-mtg-student-page Membership: http://www.amercrystalassn.org/content/pages/main_membership Exhibit show: http://www.amercrystalassn.org/2016-exhibit-show Deadlines: http://www.amercrystalassn.org/2016-meeting-homepage Awards: http://www.amercrystalassn.org/2016-award-winners Young Scientists: http://www.amercrystalassn.org/2016-mtg-student-page ACA Home page: http://www.facebook.com/AmerCrystalAssn ACA mailing address: ACA, POBox 96 Ellicott Station Buffalo, NY 14205-0096 ACA Email: aca(a)hwi.buffalo.edu

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No Sigmas in Phenix Refinement?
by Keller, Jacob 28 Jan '16

28 Jan '16

Dear Phenix Team, I heard a rumor that Phenix does not use experimental sigmas in refinement--is this true? JPK

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Re: [phenixbb] ligand modification / combination in REEL
by andre.stiel 28 Jan '16

28 Jan '16

Nigel, crazy thing, I repeated the ELBOW run with the exact same smiles for: 1.10-2155 and 1.10.1-2155 and it gives different results. With the newer version addressing the sugar correctly, as you said. Thanks! André André C. Stiel, Ph.D. (PI) +49 (0) 89 3187 3972 Office: Building 57, Room 009 Cell Engineering Group Institute of Biological and Medical Imaging > Am 21.01.2016 um 19:12 schrieb Nigel Moriarty <nwmoriarty(a)lbl.gov>: > > Andre > > I note that you use 1.10-2155. It works correctly with the latest nightly build. You could also try 1.10.1-2155 if you are more comfortable with major releases. Version 1.10-2155 was replaced with 1.10.1-2155. > > Cheers > > Nigel > > --- > Nigel W. Moriarty > Building 33R0349, Physical Biosciences Division > 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 <http://cci.lbl.gov/> > On Wed, Jan 20, 2016 at 11:51 PM, andre.stiel <andre.stiel(a)helmholtz-muenchen.de <mailto:[email protected]>> wrote: > Hi Nigel, > thanks for your time, here you go. And I attached the .cif I obtain from ELBOW > > Helmholtz Zentrum Muenchen > Deutsches Forschungszentrum fuer Gesundheit und Umwelt (GmbH) > Ingolstaedter Landstr. 1 > 85764 Neuherberg > www.helmholtz-muenchen.de <http://www.helmholtz-muenchen.de/> > Aufsichtsratsvorsitzende: MinDir'in Baerbel Brumme-Bothe > Geschaeftsfuehrer: Prof. Dr. Guenther Wess, Dr. Alfons Enhsen, Renate Schlusen (komm.) > Registergericht: Amtsgericht Muenchen HRB 6466 > USt-IdNr: DE 129521671 > > > > http://www.chemspider.com/Chemical-Structure.28639235.html?rid=ac73301e-ee9… <http://www.chemspider.com/Chemical-Structure.28639235.html?rid=ac73301e-ee9…> > CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC > > cheers > André > > >> Am 20.01.2016 um 21:40 schrieb Nigel Moriarty <nwmoriarty(a)lbl.gov <mailto:[email protected]>>: >> >> Its is very strange that the SMILES string is resulting in an aromatic ring. Can you send me the SMILES? >> >> Cheers >> >> Nigel >> >> --- >> Nigel W. Moriarty >> Building 33R0349, Physical Biosciences Division >> Lawrence Berkeley National Laboratory >> Berkeley, CA 94720-8235 >> Phone : 510-486-5709 <tel:510-486-5709> Email : NWMoriarty(a)LBL.gov <mailto:[email protected]> >> Fax : 510-486-5909 <tel:510-486-5909> Web : CCI.LBL.gov <http://cci.lbl.gov/> >> On Sat, Jan 9, 2016 at 3:38 AM, andre.stiel <andre.stiel(a)helmholtz-muenchen.de <mailto:[email protected]>> wrote: >> Hi, >> >> I have a phosphatidyl inositol ligand without an existing CIF file only smiles. When I construct the ligand from the smiles ELBOW regards the sugar as just an aromatic ring. >> So I see three possibilities how to end up with a proper constraints file for my ligand (that is: tails like in the smiles but with a proper sugar (chair) conformation on top): >> 1. Can I edit the aromatic ring in REEL in a way to push it into the desired boat/chair conformation? I did not find a command to that end although he can clearly „see“ this conformation as I know from another ligand. >> 2. Can I chop the sugar part from the .CIF of another ligand and somehow fuse it to my tails? >> 3. There is a sugar editor in REEL (which however crashes at the moment for me (Version 1-10-2155)) can I use this to construct the desired sugar and somehow fuse it to the rest… basically like option 2? >> I have not found a very extensive documentation on how to play such tricks with REEL. >> Or would I have to rebuild a complete ligand with this SCALES? >> >> Other suggestion how to get my ligand are also welcome. >> >> Thanks >> >> André >> >> Helmholtz Zentrum Muenchen >> Deutsches Forschungszentrum fuer Gesundheit und Umwelt (GmbH) >> Ingolstaedter Landstr. 1 >> 85764 Neuherberg >> www.helmholtz-muenchen.de <http://www.helmholtz-muenchen.de/> >> Aufsichtsratsvorsitzende: MinDir'in Baerbel Brumme-Bothe >> Geschaeftsfuehrer: Prof. Dr. Guenther Wess, Dr. Alfons Enhsen, Renate Schlusen (komm.) >> Registergericht: Amtsgericht Muenchen HRB 6466 >> USt-IdNr: DE 129521671 >> >> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org <mailto:[email protected]> >> http://phenix-online.org/mailman/listinfo/phenixbb <http://phenix-online.org/mailman/listinfo/phenixbb> >> Unsubscribe: phenixbb-leave(a)phenix-online.org <mailto:[email protected]> > > > Helmholtz Zentrum Muenchen Deutsches Forschungszentrum fuer Gesundheit und Umwelt (GmbH) Ingolstaedter Landstr. 1 85764 Neuherberg www.helmholtz-muenchen.de Aufsichtsratsvorsitzende: MinDir'in Baerbel Brumme-Bothe Geschaeftsfuehrer: Prof. Dr. Guenther Wess, Dr. Alfons Enhsen, Renate Schlusen (komm.) Registergericht: Amtsgericht Muenchen HRB 6466 USt-IdNr: DE 129521671

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7th workshop on Neutron Scattering Applications in Structural Biology
by Meilleur, Flora 27 Jan '16

27 Jan '16

First announcement 7th Workshop on Neutron Scattering Applications in Structural Biology Oak Ridge, TN. May 16 - May 20, 2016 Detailed information can be found on the workshop web page: https://conference.sns.gov/event/15 Application deadline: April 1, 2016 The workshop on Neutron Scattering Applications in Structural Biology 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. Attendees will participate in lectures and tutorials focusing exclusively on neutron techniques applied in structural biology. The workshop is designed for graduate students, post-doctoral fellows and faculty new to or with limited experience of neutron scattering. Travel and accommodation expenses are supported for selected participants from the United States. International applications are welcome. However the course organization is not able to support travel or accommodation. The number of participants will be limited to 15. There is no registration fee for all selected participants. The application package consisting of 1) Information form, 2) CV, 3) Applicant motivation letter (1/2 to 1 page), 4) Principal Investigator letter of support (for graduate students only; 1/2 to 1 page), should be sent electronically to meilleurf(a)ornl.gov<mailto:[email protected]> before April 1, 2016. Flora Meilleur, Ph. D Associate Professor, Molecular and Structural Biochemistry North Carolina State University Neutron Sciences Directorate Oak Ridge National Laboratory Phone: 865-242-5747

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Faculty Positions in Structural Biology at Purdue University
by Noinaj, Nicholas 26 Jan '16

26 Jan '16

PHENIXbb, I wanted to bring to your attention that our Structural Biology group here at Purdue University is looking to hire three new faculty members at the Assistant (tenure-track), Associate, and Full Professor ranks, as outlined in the job ad. The official ad from Science can be accessed via this link (copied below as well): http://jobs.sciencecareers.org/job/391248/faculty-positions-in-structural-b… It is important to also add that Purdue University has just made a HUGE investment of more than $250 million to life sciences over the next five years to advance research. http://www.purdue.edu/newsroom/releases/2016/Q1/purdue-to-invest-more-than-… As a new faculty member myself, I can attest that Purdue is an amazing place to do research! We have all the resources needed to do cutting-edge studies in structural biology on many types of projects including drug discovery, enzymes, viruses, protein assemblies and complexes, membrane proteins, and more. Please forward this email to others who may be interested and/or actively looking for a faculty position, but not on PHENIXbb or CCP4bb. Thanks in advance! Cheers, Nick ------------------------------- Nicholas Noinaj 240 S. Martin Jischke Dr. Hockmeyer Building of Structural Biology, Rm 333 Dept. of Biological Sciences, Purdue Univ. West Lafayette, IN 47907 765-496-0061 (office) 765-496-0059 (wetlab) +++++++++++++++++ Faculty Positions in Structural Biology Markey Center for Structural Biology Department of Biological Sciences The Department of Biological Sciences, Purdue University, is initiating a major effort to expand its investment in Structural Biology and invites applicants at all academic professorial levels to fill multiple new tenure-track faculty positions in this accelerating area. The Structural Biology Group at Purdue is recognized worldwide for its leadership in structural biology of viruses, membrane proteins, and technical approaches to crystallographic and electron microscopy challenges. Creative investigators in a variety of research approaches, X-ray crystallography, NMR spectroscopy and electron microscopy, are sought to enhance these current structural investigations. Potential areas of research interest include but are not limited to studies of viruses and other pathogens, membrane proteins, cancer biology, target molecules for structure-based drug discovery and development of new technologies in structural biology. This position is aligned with major campus-wide investments in the life sciences including the Center for Drug Discovery (https://www.purdue.edu/research/pcdd/), the Center for Integrative Neurosciences and the Institute for Inflammation, Immunology and Infectious Disease (https://www.purdue.edu/research/life-sciences/). Applicants for senior positions in Structural Biology must have a Ph.D. or equivalent in an appropriate discipline and currently hold a position equivalent to an Associate or Full Professor. Structural biologists with a clear cancer focus in their research will also be considered by the Purdue Center for Cancer Research as a Walther Cancer Professor (https://www.cancerresearch.purdue.edu). Applicants at the junior rank in Structural Biology must have a Ph.D. or equivalent in an appropriate discipline and at least 2 years of postdoctoral experience. There is particular interest in researchers trained in single particle cryo-electron microscopy or whole cell electron tomography. Successful applicants for these positions are expected to direct a dynamic and collaborative research program in structural biology to address fundamental questions in the area of human disease, to excel at teaching at the undergraduate and/or graduate level and participate in ongoing programs at Purdue. Extensive opportunities for collaboration exist within the Department, which has over 50 faculty members conducting research in neurobiology, virology, microbiology, molecular and cell biology, bioinformatics, evolutionary biology and ecology (http://www.bio.purdue.edu/). These opportunities are enhanced by a highly interactive community of scientists within the Colleges of Science, Pharmacy, Veterinary Medicine and Engineering and existing and emerging interdisciplinary centers in the life sciences. Abundant infrastructure support for structural biology exists, including advanced imaging analysis and biophysical instrumentation available in established core facilities at the Bindley Bioscience Center and the Birck Nanotechnology Center in Discovery Park (http://www.purdue.edu/discoverypark/). Applications should be submitted electronically to https://hiring.science.purdue.edu/ as a single PDF file containing a letter of interest, a detailed curriculum vitae, contact information for three references, a two to three page summary of research interests, and a one-page teaching statement. The Department of Biological Sciences is committed to advancing diversity in all areas of faculty effort - scholarship, instruction and engagement. Candidates should address at least one of these areas in their cover letter, including past experience, current activity and/or future goals to promote a climate that values diversity and inclusion. As an ADVANCE institution, Purdue University is dedicated to the recruitment, retention and advancement of women in the STEM disciplines. Inquiries should be directed to Cynthia Stauffacher, Chair, Structural Biology Search Committee StructureSearch(a)bio.purdue.edu<mailto:[email protected]> Structural Biology Search Committee Department of Biological Sciences Purdue University, 915 W. State St., West Lafayette, IN 47907-2054. Review of applications will begin December 15, 2015 and continue until these positions are filled. A background check is required for employment in this position. Purdue University is an EOE/Affirmative Action Employer. All qualified applicants, including minorities, women, individuals with disabilities and veterans are encouraged to apply. +++++++

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postdoctoral position MRC Laboratory of Molecular Biology
by Roger Williams 26 Jan '16

26 Jan '16

A three-year postdoctoral position is available with the group of Roger Williams at the MRC Laboratory of Molecular Biology in Cambridge, UK. The project, which is funded by Cancer Research UK is aimed at understanding structural mechanisms of regulation of the target of rapamycin complexes. Specifically to undertake research to investigate the structures and regulation of the mTORC1 complex assembled with its regulators on lysosomal membranes. The objective is to determine the structures of mTORC1 in complexes with its regulators and to understand how these complexes assemble on lysosomal membranes. Methods involved in the study include large scale mammalian cell culture, cryo-electron microscopy; X-ray crystallography; hydrogen-deuterium exchange mass spectrometry; biophysical measurements of assembly on membranes by confocal microscopy, flow cytometry and single-molecule fluorescence; and enzyme assays. The candidate should have a Ph.D. degree or due to complete doctoral studies within 6 months of applying. It is essential that the candidate has an enthusiasm for structural biology. Experience with electron microscopy, X-ray crystallography, mass spectrometry or large scale eukaryotic expression systems would be desirable, but a motivated candidate could learn any or all of these. The MRC Laboratory of Molecular Biology is one of the birthplaces of modern molecular biology and has amazing support for all aspects of structural biology. For full details, see the MRC link https://mrc.tal.net/vx/mobile-0/appcentre-ext/brand-3/candidate/so/pm/4/pl/… <https://mrc.tal.net/vx/mobile-0/appcentre-ext/brand-3/candidate/so/pm/4/pl/…> or contact Roger Williams: email rlw(a)mrc-lmb.cam.ac.uk <mailto:[email protected]> or phone: +44 1223 267094 Dr. Roger Williams, FMedSci rlw(a)mrc-lmb.cam.ac.uk <mailto:[email protected]> MRC Laboratory of Molecular Biology Francis Crick Avenue Cambridge Biomedical Campus Cambridge CB2 0QH UK Phone: +44 1223 267094

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Job opportunity at the NKI
by Anastassis Perrakis 26 Jan '16

26 Jan '16

We are looking for an enthusiastic co-worker who recently got a PhD in Structural Biology and has strong working experience in X-ray crystallography and a clear interest in cell biology mechanisms, aspiring to connect molecular chemistry and structure to the inner workings of a cell, using a wide portfolio of approaches. You will study with us the mechanisms that ensure correct chromosome segregation during cell division in a project with a two-fold scope. First, in collaboration with the group of Geert Kops (Hubrecht Institute) we want to determine new structures and understand the function of proteins that control spindle checkpoint signaling. Second, in collaboration with the EMBL Grenoble Unit and the Diamond Light Source in the iNEXT (www.inext-eu.org <http://www.inext-eu.org/>) project, we want to establish, benchmark and extend fragment-based screening, using as our major targets mitotic proteins we work on. The two projects are scientifically coherent and significant preliminary work is in place. You will be responsible for designing and executing all experiments as part of a small but lively team. The project will be supported by the NKI Protein Facility and state of the art instrumentation for expressing, purifying and crystallising proteins (including robotics), as well as a wealth of biophysical equipment, including surface plasmon resonance, microscale thermophoresis, isothermal titration calorimetry, fluorescence measurement, and light scattering. The NKI also offers a Robotics and Screening Centre, a Genomics core, Proteomics, Peptide synthesis, and Microscopy facilities. The group is hosted in the Department of Biochemistry, a diverse and lively environment with enthusiastic colleagues. The NKI is an integrated hospital and research centre for cancer, and is located within minutes from the centre of Amsterdam and it’s cultural amenities. The temporary employment will be for an initial period of 2 years. The gross salary per month will be ~3,300 Euro, according to the FWG-function group 55.6, or higher depending on previous experience. Foreigners are entitles to a 30% tax break, subject to a decision of the tax authorities. For further information please contact Anastassis Perrakis, a.perrakis(a)nki.nl <mailto:[email protected]>, or send directly your CV including the names of three referees, no later than 19 February. Anastassis (Tassos) Perrakis, Principal Investigator / Staff Member Department of Biochemistry (B8) Netherlands Cancer Institute, Dept. B8, 1066 CX Amsterdam, The Netherlands Tel: +31 20 512 1951 Fax: +31 20 512 1954 Mobile / SMS: +31 6 28 597791

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Re: [phenixbb] [ccp4bb] Modify methionine to acetylated methionine in coot
by Anshul Bhardwaj 25 Jan '16

25 Jan '16

Thanks Paul for the quick response. Simple enough and works beautifully for modifying N-terminus methionine to AME in coot. Anshul Bhardwaj ________________________________________ From: Paul Emsley <pemsley(a)mrc-lmb.cam.ac.uk> Sent: Monday, January 25, 2016 7:39 PM To: Anshul Bhardwaj; COOT(a)jiscmail.ac.uk Subject: Re: [ccp4bb] Modify methionine to acetylated methionine in coot On 25/01/2016 23:33, Anshul Bhardwaj wrote: > Hello, Hello. > How to replace 'M' with 'AME' in coot itself? an option like mutate residue, etc. > I couldn't figure out right away so I worked my way around by simply copying AME from one of the pdb from RCSB database and replaced methionine in my model. Linked AME to residue# 2 in coot and refinement was straightforward after generating restraints for the modified model. So it worked for now but still curious as there has to be a way to replace 'M' with 'AME' in coot, isn't it (?). > Generally, for this sort of thing one would use: Extensions -> Modelling -> Replace Residue -> AME But this might not work in the case because the modification is on the main-chain not the side-chain. But it might do if the AME is at the N-terminus. This thread might shed some light on things: https://www.mail-archive.com/[email protected]/msg02536.html Paul. The information contained in this transmission contains privileged and confidential information. It is intended only for the use of the person named above. If you are not the intended recipient, you are hereby notified that any review, dissemination, distribution or duplication of this communication is strictly prohibited. If you are not the intended recipient, please contact the sender by reply email and destroy all copies of the original message. CAUTION: Intended recipients should NOT use email communication for emergent or urgent health care matters.

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