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conflicting bond_simple restraints
by Jianxun Qi 23 May '13

23 May '13

Hi, I had a phosphoserine (SEP) in my structure that is attached in this message. The data_link file for SEP already exists in the mon_lib (data_link_SEPC-N) and the corresponding cif_link I used is as follow: refinement.pdb_interpretation { apply_cif_link { data_link = "SEPC-N" residue_selection_1 = "chain C and resname PHE and resid 3" residue_selection_2 = "chain C and resname SEP and resid 4" } apply_cif_link { data_link = "SEPC-N" residue_selection_1 = "chain C and resname SEP and resid 4" residue_selection_2 = "chain C and resname ARG and resid 5" } } When I run the phenix.refine (my version is phenix-1.8-1069), it said conflicting bond_simple restraints: Sorry: Conflicting bond_simple restraints: 1. definition from: residues: PHE + SEP 2. definition from: residues: PHE + SEP atoms: "ATOM 3121 C PHE C 3 .*. C " "ATOM 3192 N SEP C 4 .*. N " Has anyone ever experienced this case before? Any hints are welcome. Regards Jianxun Qi May 22,2013

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Ca occupancy in multiple soaked structures
by Daniel Slade 23 May '13

23 May '13

Hi Everyone, I have a complex case of data analysis I would love some opinions on. I have a group of structures of a protein that binds 6 calciums, and we want to know the order/concentration at which they fill. The crystals were soaked with calcium from 0-10 mM and all are 1.6-2.1 A in resolution. I determine the order of the calcium binding, and now I am working on the percent occupancy at each concentration. To do this, I have removed the calciums, and then performed simulated annealing for each structure from 2.1-30A resolution to 'normalize' them. I then look at the omit map and scroll out to find the peak sigma intensity of where the calciums should be. The curves fit very well for each calcium, and the numbers correspond well with other solution studies we have. My thought is that I need to normalize this in another way, so I thought choosing a water molecule that is present in all of the structures and removing it, then performing simulated annealing would be a good idea to normalize the peak intensity for each calcium soak concentration, since this water molecule shouldn't change occupancy. Is this the proper way to do this, or can you guys suggest a better way to go about this. I also looked at B factor and e/A3, but that isn't as consistent as peak sigma. Thanks in advance. Dan Daniel J. Slade, Ph.D. Research Associate Thompson Lab The Scripps Research Institute 130 Scripps Way Jupiter, FL 33458 (561) 228-3213

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43rd Mid-Atlantic Macromolecular Crystallography Meeting -- reminder
by Charles Pemble 22 May '13

22 May '13

*43**rd** Mid-Atlantic Macromolecular Crystallography Meeting* *May 30 – June 1, 2013* *Duke University* *Durham, NC* This is a reminder for the 43rd Mid-Atlantic Macromolecular Crystallography Meeting, which will be held next week, May 30-June 01 at Duke University in Durham, North Carolina. Registration and details can be found at http://www.mid-atlantic.org. We encourage you to submit your abstracts for a poster presentation as the deadline is fast approaching! *DEADLINES (updated):* Abstract submission for poster - Next Monday, May 27th *No deadline for registration With best wishes on behalf of the primary Organizing Committee, Charlie Pemble _____________________________ Charles W. Pemble IV, Ph.D. Duke University Medical Center 308 Research Drive LSRC, A06 Durham, NC 27708 charles.pemble(a)duke.edu We thank our current sponsors for their generous contributions: Rigaku Americas Corporation, Agilent Technologies Inc., GlaxoSmithKline, Art Robbins, Bruker, HKL Research Inc., Molecular Dimensions, Hampton Research, Labcyte, GenScript, Genentech, Emerald BioSystems, TTP LabTech, Oxford Cryosystems, PhD Posters, Duke University School of Medicine, Duke Human Vaccine Institute, and Avanti Polar Lipids Inc.

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Workshop - The Future of Microfocus Protein Crystallography - 24-25 September, 2013, Lund, Sweden
by Marjolein Thunnissen 22 May '13

22 May '13

Dear all, I would like to announce a workshop on "The Future of Microfocus Protein Crystallography" which will take place at the MAX IV User meeting on the 24th and the 25th of September, 2013, in Lund, Sweden. Recent developments within protein crystallography methods in combination with the possibilities offered by the new upcoming synchrotron sources such as the MAX IV 3 GeV storage ring make possible exciting new ways of carrying out research within structural biology. Small microfocus beamlines with a very high flux and increased coherence will make new types of experimentation possible. The scientific possibilities will be highlighted through a series of talks by experts showing the impact of the new type of X-ray sources and microfocus beamlines on research within structural biology. The new generation of microfocus beamlines will also set a high demand on instrumentation and suitable software. For example, data collection will potentially be very fast (in milliseconds) and radiation damage will allow only a limited amount of data to be collected from each sample. New technical solutions for sample handling and presentation, data processing methods and more will be needed for these types of experiments, and these will also be presented and discussed at the workshop. Confirmed speakers include David Stuart, Daniel Wacker, Simone Weynand, Jens Preben Morth, Tove Sjögren, Richard Neutze, Janet Smith, Alke Meentz, Alexei Soares, Thomas White and Clemens Schulze-Briese The workshop is part of a process to obtain an updated proposal for the possible Phase 2b beam line MicroMAX at the upcoming new 3 GeV storage ring of MAX IV in Lund. This workshop should give the user community an opportunity to explore the scientific possibilities of a new generation of microfocus beam lines, but also it will give them the chance to contribute with specific input on their own experimental demands on the beam line. The workshop is part of the MAX IV laboratory user meeting. Registration will be through the user meeting website which will open for registration soon. Further information on this workshop can be found at https://www.maxlab.lu.se/node/1609 and for the MAX IV user meeting at https://www.maxlab.lu.se/um13 . For the organisers, Richard Neutze, Gunter Schneider and Gregers Rom Andersen Marjolein Thunnissen ________________________________________________________________________ Marjolein Thunnissen Phone +46-(0)76-632 0417 Associate Professor Fax +46-(0)46-22 24692 Dept of Biochemistry and Structural Biology, Lund University http://www.mps.lu.se<http://www.mps.lu.se/> PO-Box 124 S-221 00 Lund, Sweden Scientific coordinator MX (The MAX IV Laboratory): I911 and BioMAX ________________________________________________________________________

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depositing pdb files
by Mengbin Chen 21 May '13

21 May '13

Hi Phenix Users, I am going to deposit some pdb files into RCSB, which requires Luzzati plots and a bunch of other things. I don't know how to get these results from Phenix (actually the main problem is luzzati errors, Phenix does not seem to provide them), although SFcheck from CCP4i provides only some of them. I know CNS can do this by model_stats.inp, but that's too much trouble since I have complicated ligands bound. Any suggestions would be appreciated! Thank you in advance, Mengbin -- Mengbin Chen Department of Chemistry University of Pennsylvania

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mr_rosetta: how to continue from recovered mr_protocols.default run
by Christian Becke 21 May '13

21 May '13

Hi, I am trying mr_rosetta on a complex. At the GROUP_OF_ROSETTA_REBUILD stage, my machine ran out of memory and the mr_protocols.default processes were killed. After adding more swap space, I restarted the mr_protocols.default runs (3 parallel jobs, one for each chain) using the scripts RUN_?/WORK_?/run_rebuild.sh, which appear to have finished correctly (i.e., there are 20 pdb files generated for each of the chains). However, I could not figure out how to restart mr_rosetta so that it picks up these models. Any suggestions? Thanks, Christian

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Grid size in max_entropy maps
by Schubert, Carsten [JRDUS] 20 May '13

20 May '13

Is there a way to control the grid size in the maximum entropy maps? The current grid size is quite small, resulting in a very fine mesh. Thanks Carsten

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43rd Mid-Atlantic Macromolecular Crystallography Meeting
by Charles Pemble 11 May '13

11 May '13

*43**rd** Mid-Atlantic Macromolecular Crystallography Meeting* *May 30 – June 1, 2013* *Duke University* *Durham, NC* *ANNOUNCEMENT: *We have extended the deadline for submitting abstracts to be considered for presentations until midnight Sunday, May 12. Registration and details can be found at http://www.mid-atlantic.org. The 43rd Mid-Atlantic Macromolecular Crystallography Meeting, will be held at Duke University in Durham, North Carolina. This year will feature keynote speaker Tom Terwilliger from Los Alamos National Lab, workshops on PHENIX and MolProbity, plus many talks & posters on new and exciting research. The best presentation and poster by a Graduate Student & Postdoctoral Fellow will be awarded (total of 4). We encourage you to submit your abstracts and sign up for the workshops as these are separate processes from registration. *DEADLINES (updated):* Abstract submission for presentation - May 12th Abstract submission for poster - May 27th *No deadline for registration With best wishes on behalf of the primary Organizing Committee, Charlie Pemble _____________________________ Charles W. Pemble IV, Ph.D. Duke University Medical Center 308 Research Drive LSRC, A06 Durham, NC 27708 charles.pemble(a)duke.edu We thank our current sponsors for their generous contributions: Rigaku Americas Corporation, Agilent Technologies Inc., GlaxoSmithKline, Art Robbins, Bruker, HKL Research Inc., Molecular Dimensions, Hampton Research, Labcyte, GenScript, Genentech, Emerald BioSystems, TTP LabTech, Oxford Cryosystems, PhD Posters, Duke University School of Medicine, Duke Human Vaccine Institute, and Avanti Polar Lipids Inc.

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Submissions for next CCN newsletter
by Nigel Moriarty 07 May '13

07 May '13

Folks Calling for articles and short communications of interest to structural biologists. The deadline for submission in the June 2013 issue is 31 May, 2013 but if you can send me drafts before the 15th of May we can get started on generating proofs. 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 64R0246B, 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

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43rd Mid-Atlantic Macromolecular Crystallography Meeting
by Charles Pemble 07 May '13

07 May '13

*43**rd** Mid-Atlantic Macromolecular Crystallography Meeting* *May 30 – June 1, 2013* *Duke University* *Durham, NC* This is a reminder for the 43rd Mid-Atlantic Macromolecular Crystallography Meeting, which will be held at Duke University in Durham, North Carolina. This meeting fosters discussion and interaction among structural biologists from around the Mid-Atlantic region. Registration and details can be found at http://www.mid-atlantic.org. The deadline for registration is May 15th. This year will feature keynote speaker Tom Terwilliger from Los Alamos National Lab, workshops on PHENIX and MolProbity, plus many talks & posters on new and exciting research. Presentations will be selected from submitted abstracts and preference will be given to young researchers. The best presentation and poster by a Graduate Student & Postdoctoral Fellow will be awarded (total of 4). We encourage you to submit your abstracts and sign up for the workshops as these are separate processes from registration. *DEADLINES:* Registration - May 15th Abstract submission for presentation - May 10th Abstract submission for poster - May 27th *IMPORTANT: *A block of rooms have been reserved at the Millennium hotel as well as the Duke dormitories. The deadline for reserving a room at the Millennium is May 9th. With best wishes on behalf of the primary Organizing Committee, Charlie Pemble _____________________________ Charles W. Pemble IV, Ph.D. Duke University Medical Center 308 Research Drive LSRC, A06 Durham, NC 27708 charles.pemble(a)duke.edu We thank our current sponsors for their generous contributions: Rigaku Americas Corporation, Agilent Technologies Inc., GlaxoSmithKline, Art Robbins, Bruker, HKL Research Inc., Molecular Dimensions, Hampton Research, Labcyte, GenScript, Genentech, Emerald BioSystems, TTP LabTech, Oxford Cryosystems, PhD Posters, Duke University School of Medicine, Duke Human Vaccine Institute, and Avanti Polar Lipids Inc.

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