[ccp4bb] Detwin

2012-12-10 Thread Careina Edgooms
Dear CCP4 I have data that is twinned with an L statistic of 0.43. It seems all the crystals that I produced were twinned sadly. Is there anything I can do to twinned data to make it easier to analyse? I have tried to use the detwin software but it won't let me input a twinning operator for a

Re: [ccp4bb] Detwin

2012-12-10 Thread Herman . Schreuder
Dear Careina, if 0.43 is the twin fraction, you might not be able to detwin your data, since the twin fraction is very close to 0.5. If you plan to solve your structure with molecular replacement, I would just run the molecular replacement with the twinned data and refine the structure with

[ccp4bb] Nobel Prize Quips

2012-12-10 Thread Gary Battle
Nobel Prize Quips: Explore the structure of B2AR bound to its G-protein. Today, Nobel Laureates Robert J. Lefkowitz and Brian K. Kobilka take center stage in Stockholm where they will receive their Nobel Prize Medals for their studies of G-protein--coupled receptors (GPCRs). To mark this

Re: [ccp4bb] Detwin

2012-12-10 Thread Sergei Strelkov
Dear Careina, Could you please let us know what your cell parameters are? And what is the twin law ('transformation') that you suspect? Best wishes, Sergei Dear CCP4 I have data that is twinned with an L statistic of 0.43. It seems all the crystals that I produced were twinned sadly. Is

[ccp4bb] Please apply for RapiData 2013, a course on Data Collection and Structure Solving at the NSLS.

2012-12-10 Thread Robert Sweet
We are offering RapiData 2013, the fifteenth 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 21-26 April 2013: http://www.bnl.gov/RapiData/.

[ccp4bb] CCP4 Study Weekend 2013 - Diamond MX User Meeting programme

2012-12-10 Thread ralf . flaig
Dear colleagues, further to Ronan's email I would like to let you know that the programme for the Diamond MX User Meeting taking place Thursday 3 January 2013 is now available at: http://www.cse.scitech.ac.uk/events/CCP4_2013/user_group.html We look forward to seeing you there. Best regards,

[ccp4bb] Coot keybinding for fixing an atom in place

2012-12-10 Thread Sam Stampfer
Dear CCP4 Bulletin Board, Does anyone have a keybinding I can add to my .coot file so that I can hit a key (for example, Shift-F) to fix in place the actively selected atom, without having to go through the fixed atoms dialog box? Also, does anyone have a keybinding for Clear Fixed Atoms?

Re: [ccp4bb] Coot keybinding for fixing an atom in place

2012-12-10 Thread Debreczeni, Judit
off the top of my head (i.e. not tested): (add-key-binding fix atom F (lambda () (mark-atom-as-fixed (car (active-residue)) (cdr (active-residue)) 1))) (add-key-binding clear fixed atoms D (lambda () (clear-fixed-atoms-all))) From: CCP4 bulletin board

Re: [ccp4bb] Coot keybinding for fixing an atom in place

2012-12-10 Thread Paul Emsley
There is no easy way to do this. Both active-residue and closest-atom return the CA of a residue if a CA exists in the residue. Most of the time that is a reasonable thing to do. Not here though :-( Paul. On 10/12/12 19:05, Sam Stampfer wrote: Thanks for your help! That is close, but it

[ccp4bb] CCP4 6.3.0 update 010

2012-12-10 Thread eugene . krissinel
Dear CCP4 Users, A CCP4 update has just been released, consisting of the following changes: * QtRView: A new results viewer with graphs and launchers for Coot, CCP4MG and ViewHKL * Nautilus: Added a missing template pdb-file * Hgen: Bug fix in task interface * Acorn: Bug fix in task interface *

[ccp4bb] Inconsistency in Cell Dimensions - replacing old:

2012-12-10 Thread Edward A. Berry
I am experimenting with ALMN cross-rotation using some old known structures. I was surprised to see what seems to be a requirement for the cell dimensions of the two crystals to be the same. Is that the case? Excerpts from the log follow. eab Data line--- CROSS 5 30 . .. OPENED INPUT MTZ FILE

[ccp4bb] Postdoctoral position in GPCR structural biology

2012-12-10 Thread Pioszak, Augen A (HSC)
An NIH-funded postdoctoral position in GPCR structural biology is available in the Pioszak laboratory in the Department of Biochemistry and Molecular Biology at the University of Oklahoma Health Sciences Center

[ccp4bb] How to merge data from 2 separate sections of same crystal

2012-12-10 Thread Yuri Pompeu
hello everyone, I have collected data on a problematic crystal. (first mistake...) Images spanning phi angles 45-80 look ok and usable, also images 229-279 are usable (index well and merge well too). How can I combine the 2 separate .mtz files from Mosflm when I scale them? Attempts to process

Re: [ccp4bb] How to merge data from 2 separate sections of same crystal

2012-12-10 Thread Ed Pozharski
On 12/10/2012 08:45 PM, Yuri Pompeu wrote: hello everyone, I have collected data on a problematic crystal. (first mistake...) Images spanning phi angles 45-80 look ok and usable, also images 229-279 are usable (index well and merge well too). How can I combine the 2 separate .mtz files from

Re: [ccp4bb] How to merge data from 2 separate sections of same crystal

2012-12-10 Thread Yuri Pompeu
Thanks for all the suggestions on and off BB. I used the GUI Sort/Reindex to combine 6 sections then ran Pointless and Scala. Got a data set to 2.6A Rmerge 0.12 (0.06 inner shell) and solved it in C2221. It is a good night! Cheers,