Re: [ccp4bb] (i)mosflm indexing / cell refinement

2011-03-18 Thread A Leslie
Dear Bryan, As Mark van Raaij pointed out you have complete flexibility in specifying the images to be used in autoindexing or in cell refinement. However, the default behaviour is to use the first image and a second image that is as close as possible to 90 degrees away

[ccp4bb] Data file wrangling question

2011-03-18 Thread Graeme Winter
Hi Folks, Before I try to write a new program, I thought I would check what I want to do can't be done I have many unmerged but scaled summed MTZ files from scala (output unmerged) for which I would like to simply change the DNAME. I tried CAD, but it complains about the multi-record nature

Re: [ccp4bb] Data file wrangling question

2011-03-18 Thread Martyn Winn
How about pointless? It seems to have a NAME keyword that does what you want? Caveat: I have never tried this myself. You may have to do an identity reindexing or similar. You are right in your assessment of CAD and MTZUTILS. In principle, the functionality should be in mtzutils, but I doubt that

Re: [ccp4bb] Data file wrangling question

2011-03-18 Thread Graeme Winter
Hi Martyn, You were onto a winner there: for anyone who's interested the spell is: pointless -c hklin split_SWEEP10.mtz hklout test.mtz eof name project demo crystal demo dataset foo eof for example. However I have to admit that I ended up using SED :o) Pointless is certainly a better idea

[ccp4bb] Postdoctoral Positions in Baltimore, Maryland, USA

2011-03-18 Thread Eric Sundberg
POSTDOCTORAL FELLOWS MOLECULAR BASIS OF INFECTIOUS DISEASE AND CANCER INSTITUTE OF HUMAN VIROLOGY UNIVERSITY OF MARYLAND SCHOOL OF MEDICINE Applicants are sought to fill funded Postdoctoral Fellow positions to work on interdisciplinary projects in the molecular basis of infectious disease and

[ccp4bb] EMBO Practical Course on HTP Methods for Protein Production and Crystallization, Marseille, 4-13 July

2011-03-18 Thread Gerlind Sulzenbacher
EMBO Practical Course on HTP Methods for Protein Production and Crystallization AFMB, France, 4 to 13 July 2011 Deadline for application: 15 April 2011 (has been extended) Dear Colleague, I am glad to announce the EMBO Practical Course on High Throughput methods for protein production and

Re: [ccp4bb] Data file wrangling question

2011-03-18 Thread James Holton
REBATCH On 3/18/2011 2:43 AM, Graeme Winter wrote: Hi Folks, Before I try to write a new program, I thought I would check what I want to do can't be done I have many unmerged but scaled summed MTZ files from scala (output unmerged) for which I would like to simply change the DNAME. I

Re: [ccp4bb] Data file wrangling question

2011-03-18 Thread martyn . winn
oops, I did that ... and I'd forgotten all about it ... simpler option than pointless m -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of James Holton Sent: 18 March 2011 15:49 To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Data file

Re: [ccp4bb] Data file wrangling question

2011-03-18 Thread Phil Evans
I think I would recommend Pointless as I I think ultimately Rebatch should be obsoleted or deprecated. But it will do the job Phil oops, I did that ... and I'd forgotten all about it ... simpler option than pointless m -Original Message- From: CCP4 bulletin board

[ccp4bb] PDBe introduces a compound-based browser for the PDB archive

2011-03-18 Thread Gerard DVD Kleywegt
Hi all, As part of its recent winter update, the Protein Data Bank in Europe (PDBe; http://pdbe.org) introduced a new, chemistry-based module of its PDB archive browser (a.k.a. PDBeXplore). It can be accessed at: http://pdbe.org/compounds As you may (or may not) know,