Thanks for your answers, I realized too late that my question number 2
was misleading. I wondered in fact whether shelxd or another program
could handle tNCS fine.
Otherwise for my indexing concerns, I have been trying to feed xds with
the unit cell parameters found by mosflm via the UNIT_CELL_CONSTANTS
keyword in XDS.INP but I didn't find them back in the solution list
proposed by IDXREF.LP. Has anybody had similar issues?
Cheers,
Nicolas
On 23/09/2013 15:22, Tim Gruene wrote:
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
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
GPG Key ID = A46BEE1A
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.14 (GNU/Linux)
Comment: Using GnuPG with Mozilla -http://enigmail.mozdev.org/
iD8DBQFSQE6XUxlJ7aRr7hoRAnUEAJ9l0CNtIOuFytwWO1+MY7zYijcRKQCbBibF
0RJPhc5dGV0LJlzsRozjy6c=
=7JHE
-----END PGP SIGNATURE-----
