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: kay.diederi...@uni-konstanz.de Tel +49 7531 88 4049 Fax 3183 Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz This e-mail is digitally signed. If your e-mail client does not have the necessary capabilities, just ignore the attached signature "smime.p7s".
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