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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
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_C
הודעה מקורית
מאת Nicolas Soler
תאריך: 23/09/2013 18:40 (GMT+02:00)
אל CCP4BB@JISCMAIL.AC.UK
נושא Re: [ccp4bb] tNCS: indexing and EP problems
Thanks for your answers, I realized too late that my question number 2
was misleading. I wondered in fact whether shelxd or
>In difficult cases I use adxv to get an estimate for the cell
>dimensions to judge whether or not XDS found the correct one.
The new XDS gui can also serve for that these days, I guess.
Boaz
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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, the
Monday, September 23, 2013 5:04 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] tNCS: indexing and EP problems
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).
: 972-8-647-2992 or 972-8-646-1710
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Nicolas Soler
[nso...@mrc-lmb.cam.ac.uk]
Sent: Monday, September 23, 2013 5:04 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] tNCS: indexing and EP prob
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
