Hi Jan,
there is now a new version of XDS at
http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/
The old versions of XDS had a very low radius of convergence for the
cell refinement in high-symmetry spacegroups.
This is fixed in the latest version, and it has other enhancements, too.
best,
Kay
Jan Abendroth schrieb:
> Hi all,
> I am running into a strange behaviour fo xds for a primitive cubic data set.
> Neither in the INTEGRATE nor in the CORRECT step the cell parameters are
> refined and stay exactly at the value specified in XDS.INP. R-factors
> and I/sigmas of the XSCALE run look suspiciously high/low. When I reduce
> the symmetry to tetragonal and run an otherwise identical XDS.INP
> script, the cell parameters are refined again.
> Any ideas?
>
> Thanks a bunch
> Jan
> --
> Jan Abendroth
> deCODE biostructures
> Seattle / Bainbridge Island WA, USA
> work: JAbendroth_at_decode.is
> home: Jan.Abendroth_at_gmail.com
>
>
>
>
--
Kay Diederichs http://strucbio.biologie.uni-konstanz.de
email: [log in to unmask] Tel +49 7531 88 4049 Fax 3183
Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz
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