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-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi Nicolas, you need to make sure the SPACE_GROUP_NUMBER is set (not commented out) and different from 0 in order for UNIT_CELL_PARAMETERS to be taken into account. Additionally you can unset the refinement of the CELL in the respective REFINE(IDXREF) instruction. Regards, Tim On 09/23/2013 05:51 PM, Nicolas Soler wrote: > 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: 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 > > - -- - -- 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/ iD8DBQFSQTmOUxlJ7aRr7hoRAmcZAKDR7j+rt/z408FXlN92EW64fjhRNgCfTo0v UYe3fqRklf6llglhUJbumgA= =q1BH -----END PGP SIGNATURE-----