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Dear Nicolas,
shelxd is one answer to question 2
(http://shelx.uni-ac.gwdg.de/SHELX/shelxd_mm_keywords.php: PATS). I am
sure there are others.
You can provide the cell from mosflm to XDS. If you want XDS to find
the cell without this information, there are plenty of keywords to
tweak, although in my experience it is often sufficient to find a
decent set of images to collect spots from, play with the things you
let XDS refine (REFINE(...)) and finding the correct ORGX and ORGY.
In difficult cases I use adxv to get an estimate for the cell
dimensions to judge whether or not XDS found the correct one.
Best,
Tim
On 09/23/2013 04:04 PM, Nicolas Soler wrote:
> Dear experts,
>
> I am dealing at the moment with a case involving translated NCS
> copies of my asymmetric unit along one axis of the unit cell (3
> clear non-origin peaks in the native Patterson).
>
> I could get Mosflm to find the corresponding big unit cell only
> after restricting the "max deviation from integral hkl" parameter
> to 0.1 and thus get the majority of the spots under prediction
> boxes (although the cell parameters don't look very accurate
> sometimes).
>
> I have 2 questions about it :
>
> 1) Do you know whether it would be possible to configure XDS the
> same way, to make it find this enlarged unit cell ? (no success so
> far...)
>
> 2) Are you aware of any experimental phasing program making use of
> the information provided by the Patterson for finding the
> substructure?
>
> Many thanks in advance,
>
> Nicolas
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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