- phenixbb - phenix-online.org

phenix.rosetta_refine on OS X?
by Ben Eisenbraun 20 Dec '13

20 Dec '13

4 5

Please apply for RapiData 2014, a course on Data Collection and Structure Solving at the NSLS.
by Robert Sweet 16 Dec '13

16 Dec '13

We are offering RapiData 2014, the sixteenth offering of our popular course: Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in Macromolecular X-Ray Diffraction Measurement The course will be held 27 April - 2 May 2013: http://www.bnl.gov/RapiData/. Students could be at any level from advanced undergraduate to full professor. The course should accommodate 48 students total. We encourage all students to bring their own specimens for data collection, and to bring old data for the data-reduction and structure-solving tutorials. Please read the Course Announcement at http://www.bnl.gov/RapiData/. You'll see that many experts in the field will be available for lectures and tutorials. In addition to MX there will be opportunity for learning about correlated MX and spectroscopy, and SAXS. You'll find the application materials on the Course Application tab at this site. For the twelfth time we will hold a short lecture course on the fundamentals of crystallography for roughly five hours on Sunday 27 April. The body of the RapiData course really requires that students have a healthy knowledge of crystallography. For potential students who have some experience but are shaky about fundamentals, this course will help. There will be an additional fee for the fundamentals course, to pay for Saturday night accomodations and food on Sunday morning and noon. Latin American Scientists: Several scholarships are available, from the International Union of Crystallography, to pay partial travel and subsistence costs for Latin-American students and junior faculty (no more than 30 yrs). Please apply for the course, and then contact R. Sweet (sweet(a)bnl.gov) if you are interested in applying for a scholarship. In accordance with the standards of the International Union of Crystallography, we observe the basic policy of non-discrimination, affirming the right and freedom of scientists to associate in international scientific activity without regard to such factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age, or gender, in accordance with the Statutes of the International Council for Science. At this course no barriers will exist beyond the application procedure that would prevent the participation of bona fide scientists. Please apply yourself, or send your students to our course, Bob Sweet, Sonya Kiss, and Alex Soares Course Announcement at http://www.bnl.gov/RapiData/ ========================================================================= Robert M. Sweet E-Dress: sweet(a)bnl.gov Group Leader, PXRR: Macromolecular ^ (that's L Crystallography Research Resource at NSLS not 1) http://px.nsls.bnl.gov/ Photon Sciences and Biosciences Dept Office and mail, Bldg 745, a.k.a. LOB-5 Brookhaven Nat'l Lab. Phones: Upton, NY 11973 631 344 3401 (Office) U.S.A. 631 344 2741 (Facsimile) =========================================================================

1 0

off topic - linux flavors for crystallography
by Todd Jason Green 13 Dec '13

13 Dec '13

Hello All- I have used a trusty box running fedora core 3 for nearly a decade and I am (finally) upgrading to a new workstation. In lieu of Nat's recent mention of new linux installers of phenix, I thought I would try to get a consensus on what linux flavor(s), I should consider installing on my new box. It will be used with emphasis on typical crystallography software including 3D graphics (3 GB NVIDIA Quadro K4000 card). If anyone would like to make a suggestion for an OS, I thank you in advance. Pointers to a web review can work too. Best- Todd

7 7

cyclic peptide refinement
by wei xia 13 Dec '13

13 Dec '13

Hi, I am trying to refine a structure with a cyclic peptide ligand.I create a 'TRANS' link between the C-ter and N-ter residues of the cyclic peptide during refinement.But there is obvious no bond formed between the two residues in the refined structure.I checked the geo file and found that there are only angle restraints but no bond restraints between the two residuesAnyone can help me out?Thanks in advance! Wei P.S. refinement.pdb_interpretation.apply_cif_link { data_link = TRANS residue_selection_1 = chain D and resname MVA and resid 5005 residue_selection_2 = chain D and resname ARG and resid 5001 }

3 3

phenix.find_ncs_from_density density_search.dump_ncs_density doesn't output mtz
by Francis Reyes 12 Dec '13

12 Dec '13

I'd like to see the region of my maps that obey the NCS operators and I was hoping for separate mtz's for each region given I had set density_search.dump_ncs_density = True. However, I'm not getting any output mtzs. Any ideas? Thanks, F --------------------------------------------- Francis E. Reyes PhD 215 UCB University of Colorado at Boulder

2 5

phenix.refine nproc
by de Waal, Parker 11 Dec '13

11 Dec '13

Hello Everyone, I recently compiled phenix 1.8.4-1496 on a CentOS 6.4 server and am having trouble using phenix.refine in parallel using the nproc flag which always runs as a single thread. Please find my input parameters here: https://gist.github.com/anonymous/13b9d4d39ed4d0c9622a I'm wondering if maybe OpenMP isn't configured properly on our server? Or maybe the correct version is not installed when I compliled phenix. If anyone has any input or experience with a problem such as this I would be extremely grateful. Cheers, Parker

3 3

Spatial filtering
by Machius, Mischa Christian 07 Dec '13

07 Dec '13

Potentially silly question: is spatial filtering used for increasing contrast in electron density maps? Is it used for any other kind of data manipulation in macromolecular crystallography, e.g., diffraction data processing, density modification, etc. I'm a bit fuzzy on that subject, and so I said 'potentially silly', because it could be that such approaches are totally common but have different names (such as local averaging/scaling and so on). Many thanks in advance. Cheers, MM

2 1

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

07 Dec '13

Folks Calling for articles and short communications of interest to structural biologists. The deadline for submission in the January 2014 issue is 15 December 2013 but if you can send me an email we can make exceptions so you can use the holiday break to work on your drafts. 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

1 1

DEN refinement
by Scott Thomas Walsh 06 Dec '13

06 Dec '13

Dear Phenix Users, Is it possible to use NCS restraints in DEN refinement like we can do in regular phenix.refine refinement? Thank you for your help. Cheers, Scott ************************************************ Scott T. R. Walsh, PhD Assistant Professor University of Maryland IBBR/CBMG 3127E CARB-2 9600 Gudelsky Drive Rockville, MD 20850 USA phone: (240) 314-6478 fax: (240) 314-6225 email: swalsh12(a)umd.edu<mailto:[email protected]>

2 1

new Linux installers
by Nathaniel Echols 06 Dec '13

06 Dec '13

Hi Linux/Phenix users-- We are now building installers on several "new" platforms, including Ubuntu 10.04 and several versions of CentOS (which isn't much different from Fedora, except that it's supported by the virtual machine software we're using). Since we don't actually run these OSes outside of the VMs, we're going to crowd-source the testing a little more than usual. Our goal is to retire our ancient Fedora 3 systems - these are old and slow and take up too much space, but it's also the most compatible with other distributions. I'm hoping that the CentOS 5 builds will be a suitable replacement, or perhaps CentOS 4 (but we can only build the 32-bit installer on that OS). In addition to Ubuntu, I'm particularly interested in hearing whether any of these builds runs smoothly on SuSE and Debian. The virtual machine software supposedly supports these OSes too but I haven't yet managed to install SuSE on it after several attempts. The latest builds are here: https://www.phenix-online.org/download/phenix/nightly/?version=dev-1558&sho… We're missing the 64-bit CentOS 5 build right now, but I hope to get that working in the next few days. thanks, Nat

1 0