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
Hi Jan,
Always worth a try is to process the data in P1 then assigning the
symmetry in CORRECT - that way the cell constants can refine to what
they want to. It also means you can check that the symmetry actually
is cubic.
For the majority of data sets in my experience it makes little
difference
