[phenixbb] refinement problems

Peter Zwart PHZwart at lbl.gov
Fri Feb 29 17:09:53 PST 2008

Hi Christine,


phenix.xtriage olddata.sca  reference.data.file_name=newdata.sca

and check if you need to 'reindex' your data/model.



2008/2/29, Christine Gee <chrgee at gmail.com>:
> Hi
>  This is a more general crystallography question maybe.  I am using
>  phenix.refine and I have a model structure refined against data at
>  3.4A.  The model was built from experimental phasing.  I reprocessed
>  the same dataset, to include another angstrom resolution (3.3).  It
>  has 50% of the data from 3.4 to 3.3 and the I/sigI is about 2.  When
>  I refine my structure at 3.4 the stats are 32 and 36 for R and Rfree,
>  but when I use the phase extended data (and the same reflections are
>  the test set up to 3.4A as long as CCP4i did the job right with
>  setting the Rfree) the stats suddenly jump to 49 and 56 when I refine
>  the model against the higher resolution data.  Is there something I
>  am missing?  I am doing a rigid and an anneal before individual sites
>  and adp refinement.  The space group is P3121.
>  Regards
>  Christine
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