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,
I think that in the cubic system you cannot refine cell and distance at
the same time.
If you have, in XDS.INP,
REFINE(INTEGRATE)=DISTANCE CELL ....
and similar for REFINE(CORRECT) then XDS will keep the cell at the input
value, and refine the distance. So just remove DISTANCE from both lines
in XDS.INP to have it refine the cell instead.
The fact that the "R-factors and I/sigmas of the XSCALE run look
suspiciously high/low" is unrelated, I'd say.
HTH,
Kay
--
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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