There are 4 possible origins in I222. There is a simple but inelegant way to check. Run the SHELXE job for the second dataset four times, first with no MOVE instruction, then with one of the following MOVE instructions inserted between UNIT and the first atom in the *_fa.res file from SHELXD:
MOVE 0.5 0 0 MOVE 0 0.5 0 MOVE 0.5 0.5 0 one of these should give you phases with the same origin as your first dataset, so if you display both maps from the .phs files in COOT they will superimpose. George On Tue, Oct 11, 2011 at 11:29:14PM +0200, Klaas Decanniere wrote: > > > Hi, > > I have two solutions from the ShelX C/D/E pipeline I would like to compare > (different datasets, same protein). They seem to have different origins. > Space group is I222, with a choice of 8 origins. > How can I find and apply the correct shift to have the phase sets on a common > origin? > The information on http://www.ccp4.ac.uk/html/alternate_origins.html and > http:/ > /www.ccp4.ac.uk/html/non-centro_origins.html explain it very well, but thy > don't point to the tools to use. > Is it a matter of reindex and trying all 8 possibilities? > > thanks for your help, > > Klaas Decanniere -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582
