[phenixbb] XDS data

[Nathaniel Echols]

On Tue, Jan 14, 2014 at 10:24 AM, Tim Gruene <tg at shelx.uni-ac.gwdg.de>wrote:

> merged data are an old-fashiond left-over from days when disk space was
> an issue. It's a shame the PDB only allow merged data, otherwise one
> could much more easily retrieve data statistics and anomalous data from
> what has been submitted. I would have thought phenix is more
> sophisticated by merging internally.
>

That is exactly what happens - and programs like phenix.merging_statistics
and Xtriage will report Rsym, CC1/2, and friends.  The problem in this case
was that when I modified the XDS reader to handle unmerged data, I forgot
to change the way it deals with FRIEDEL'S_LAW=TRUE.  This is now fixed, and
the next nightly build should handle your file appropriately.

PS. It's possible I'm still misunderstanding the meaning of FRIEDEL'S_LAW=TRUE.
 Under what circumstances does XDS output anomalous vs. non-anomalous data?

PS #2: One of the many benefits of the mmCIF switch is that it should make
deposition of unmerged data much easier.  (We don't have the tools to
handle this yet, but we're working on it.)

-Nat
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