Dear Tommi,
saint (Part of the Bruker APEX/Proteum suite) can integrate with, I think, up
to five orientation matrices at a time. It integrates smoothly with twinabs.
Saint seems quite sophisticated in modelling the reflection profiles from the
different lattices.
EvalCCD (Eval15?) may be able to to similar things.
Other packages can integrate different lattices one after the other (XDS can
do this with little effort), but they don't take into account that spots may
be the result of overlapping reflections from different lattices.
You can check your next Chemistry department. Chances they have an APEX
installation are quite high.
Best,
Tim
On Monday, July 16, 2018 10:55:15 PM CEST Kajander, Tommi A wrote:
> Dear All,
>
> I was wondering what would be the best software nowadays to try to process
> data from crystal that clearly is split or
has a secondary set of lattice
> points (close, poor data) in the raw data - data can be processed with XDS
> (2.9-2.8 Å) but Rmerge tends to be bit high at low resolution (close to
> 7-8% depending on processing) - using XSCALE helps with the radiation
> damage correction some what.
> Data looks like primitive orthorombic but not quite sure (also seems like it
> has one screw axis e.g. P2212 - but oddly phaser finds
solutions in
> P22121 also or even preferably…..). I am wondering a bit if it isn’t
> actually monoclinic.
> Based on automated processing by Diamond pipeline XDS seems most robust -
> but any hints on such cases would
be welcome. Of course we will try to get
> better crystal but so far no luck.
> Thanks for comments,
>
> Best
> Tommi
>
>
>
> ---
>
> Tommi Kajander, Ph.D.
> Structural Biology and Biophysics
> Institute of Biotechnology
> University of Helsinki
> Viikinkaari 1 (P.O. Box 65)
> 00014 Helsinki, Finland
>
>
>
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Tim Gruene
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