[ccp4bb] Advanced Sample Centring

Dear, it is a pleasure for me to announce the release of new software for automated sample centring at beamlines "XREC 3.0", see http://www.embl-hamburg.de/XREC XREC provides a fast solution for the automatic centring of crystalline samples at beamline stations. Especially when using a s

Re: [ccp4bb] mlphare ref

I believe if you go to the CCP4 main page you can find: http://www.ccp4.ac.uk/courses/procs.html 1991) Isomorphous replacement and anomalous scattering. DL/SCI/R32. Contents Available. Eleanor Bernhard Rupp wrote: Dear All, I faile

Re: [ccp4bb] SHELXL executables for Xenon quad-core macs / full-matrix refinement

Ulrich Genick wrote: Hi, has anybody compiled a SHELXL version with array sizes suitable for full matrix refinement of small proteins. I compiled a version with LM=320 JW=4 IM=20 LU=4096 for a new quad core Xenon mac and the speeds I got were less impressive. At the same time

[ccp4bb] post-doctoral positions

We have two post-doctoral positions available at AstraZeneca, at our Alderley Park (UK) site. (1) two-year post-doc in protein engineering / crystallisation. This position is funded by our Global Kinase Initiative. The position is based in the protein-engineering group within structural chemistr

[ccp4bb] Post-doc position in Illkirch (France)

Post doctoral position available at IGBMC (Illkirch, in the immediate vicinity of Strasbourg, France) A post-doctoral position (2 years) is immediately available in the Department of Structural Biology and Genomics of IGBMC. Candidates are invited to participate in a challenging project with im

[ccp4bb] Refining alternate ligand/autoinhibition

Dear All, I am having trouble refining a difficult case of alternate structures in REFMAC. In the crystal, two states superimpose: 1) Apo-protein with its own auto-inhibitory tail fixed into the ligand binding site and 2) Peptide-bound protein, where the peptide has displaced the auto-inhibit

[ccp4bb] difficulties to determine the space group

Hi everyone, I have got a dataset to 2.8A which according to Mosflm/XDS have P4 (etc) or P222 (etc) symmetry with a=b=71 c = 228 (same penalty in both programs). According to Matthews coefficient and self-rotation function (GLRF and Molrep at kappa=180) I have 2 molecules in ASU, related t

Re: [ccp4bb] Refining alternate ligand/autoinhibition

Well - A and B are meant to be flags to show there are 2 conformations of a particular unit. sp they arent appropriate here and may be muddling things up. On the other hand you shouldnt get any repulsion between pairs of atoms whose added occupancy is <= to 1.0 Is that always the case for yo

Re: [ccp4bb] difficulties to determine the space group

complicated. Leaving aside the screwyness presumably it processed as PG422 OK. Checks 1) NCS translation? 2) Twinned?( both can be checked with SFCHECK - it will tell you if there is pseudo translation and make a guess at whether there is twinning.. The log file is terse but should giv

[ccp4bb] Post Doctoral Positions

Post Doctoral Positions in Structural Biology at the University of Toronto Post Doctoral positions in structural biology are available at the University of Toronto and the Structural Genomics Consortium (SGC). The positions consist mainly of utilizing high-throughput technologies to design const

Re: [ccp4bb] Refining alternate ligand/autoinhibition

Thanks to Eleanor and Boaz for their quick reply; Here some additional infos: I am using ccp4 6.0; Refmac_5.2.0019version 5.2.0019 and the data are only to about 2.8 A I have tried to leave out the alternate flags - still the same: the repulsion persists... I have also tried to use the same

[ccp4bb] Program to evaluate RNA torsion angles?

Dear All, I was wonder if anyone knows of a program for evaluating the quality of nucleic acid torsion angles in a manner comparable to a Ramachandran plot for proteins? I am working on an A-form dsRNA structure and there are some deviations from the average torsion angles for A-RNA, due to the

Re: [ccp4bb] Program to evaluate RNA torsion angles?

This might be silly, but how could I know whether those deviations are outrageous or not? The following references may answer your questions: 1) Sims GE, Kim SH.

Re: [ccp4bb] Program to evaluate RNA torsion angles?

One option is to just use the tools available from the pdb (the nucleic acid database). http://ndbserver.rutgers.edu Another is Anna Marie Pyle's program Amigos. http://www.csb.yale.edu/people/pyle/software There are a lot of combinations consistent with A and B form helices, so this might be w