P21/n spacegroup

From: Franck
Date: 27 September 2011 14:38


Dear all,
i'm struggling trying to integrate x-ray data in spacegroup P 1 21/n 1 (racemic mixture of peptides) with XDS or Imosflm. Can someone tell me the best way to do it ?
Thanks in advance.
Sincerely,
Franck.

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From: Tim Gruene


Hello Franck,

maybe you could tell us what you are actually struggling with? Do the
programs not recognise the space group? Does IDXREF.LP report any problems?

Tim

- --
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Dr Tim Gruene


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From: Harry Powell


Hi

Just for information, Mosflm recognises all 230 space groups (plus some "unusual" settings). This is unlikely to be the problem.

Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills Road, Cambridge, CB2 0QH

http://www.iucr.org/resources/commissions/crystallographic-computing/schools/mieres2011

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From: Kay Diederichs

You wrote: Franck,

"struggling" is rather unspecific. Is there an error message from XDS, or anything else that tells you that something's wrong?

The lists in IDXREF.LP and CORRECT.LP that start with "POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS" do not list _all_ spacegroups, just the "protein ones". But XDS handles all 230 spacegroups.

Just run INIT COLSPOT IDXREF in spacegroup 0 (which means "unknown") and inspect the tables. Then input the correct spacegroup number and the mP cell parameters as found. Run IDXREF DEFPIX INTEGRATE CORRECT.

HTH,

Kay
--
Kay Diederichs