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
>
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