Re: [ccp4bb] reindexing monoclinic data

2011-08-27 Thread Edward A. Berry
Gregory Bowman wrote: Yes, but I don't actually want to swap a and c (convention that a is shorter than c), but instead flip k and keep h and l the same. Incidentally, it is not immediately obvious to me why in matrix I cited below that the new l is h+l: -1 0 0 0 -1 0 1 0 1 Greg Because -a

Re: [ccp4bb] reindexing monoclinic data

2011-08-27 Thread Edward A. Berry
Sorry for adding confusion- of course in reciprocal space beta* should be acute. The figures should have been labeled a, c not h,L. Edward A. Berry wrote: Gregory Bowman wrote: Yes, but I don't actually want to swap a and c (convention that a is shorter than c), but instead flip k and keep h

[ccp4bb] reindexing monoclinic data

2011-08-26 Thread Gregory Bowman
Hi all, We have several primitive monoclinic datasets for the same protein with various ligands, with essentially the same unit cell parameters. We would like to have these with the molecules/density oriented the same way for easy comparison, but as chance would have it, some have effectively

Re: [ccp4bb] reindexing monoclinic data

2011-08-26 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Greg, with XDS I normally set REFERENCE_DATA_SET to the first one indexed / integrated in order to maintain consistent indexing between data sets. Not sure whether similar options are available in other integration programs, but if I remember

Re: [ccp4bb] reindexing monoclinic data

2011-08-26 Thread Harry
Hi Yes, in the CCP4 world, pointless is the program for you. On 26 Aug 2011, at 17:00, Tim Gruene wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Greg, with XDS I normally set REFERENCE_DATA_SET to the first one indexed / integrated in order to maintain consistent indexing

Re: [ccp4bb] reindexing monoclinic data

2011-08-26 Thread Edward A. Berry
Gregory Bowman wrote: Hi all, We have several primitive monoclinic datasets for the same protein with various ligands, with essentially the same unit cell parameters. We would like to have these with the molecules/density oriented the same way for easy comparison, but as chance would have

Re: [ccp4bb] reindexing monoclinic data

2011-08-26 Thread Bosch, Juergen
Hi Greg, you could also CAD them into one huge mtzfile with different labels e.g. FP_Lig1, FP_Lig2 etc. Then they would be the way you need them for direct comparison in Coot, Pymol or whatever program you wish to use. Jürgen On Aug 26, 2011, at 11:55 AM, Gregory Bowman wrote: Hi all, We