If you have two pdb files - one for each ha solution, you can use
csymmatch -pdbin-ref soln1.pdb -pdbin soln2.pdb -origin-hand
-connetivity-radius 1
Eleanor
On 10/11/2011 10:58 PM, George M. Sheldrick wrote:
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
