[buster-discuss] Temp factors for solvent refining to very low values?
vonrhein at globalphasing.com
Fri Apr 21 17:50:55 CEST 2017
On Fri, Apr 21, 2017 at 01:27:23PM +0000, Ashley Pike wrote:
> Thanks for taking time to respond (the first response to this
> enquiry!). For info - got to the bottom of the problem. Only
> appeared to occur when data processed in a certain way - odd
> behaviour observed with DIALS processed data (DIAMOND auto pipeline)
> and/or data run through STARANISO truncation process.
Was that DIAMOND/DIALS processed data then given to the STARANISO
webserver? Or something else?
Depending when you collected the data, our processing pipeline
autoPROC  is also available and run at DIAMOND. Or you could
re-process the data via autoPROC there - which will include the
STARANISO analysis of anisotropy as well.
Of course, if there is something peculiar about data processing (with
one or several programs/pipelines), there could be something
problematic with the crystal, the data collection or the processing
itself. The output from autoPROC (summary.html) can be very useful in
highlighting those issues .
> Dataset is mildly anisotropic (3.1 x 3.7A) so suspect something
> going wrong with scaling/compensation carried out by these
Scaling wouldn't really completely compensate for that: if
the crystal diffracts anisotropically the correction applied e.g. in
STARANISO  could help yes. What do the plots from STARANISO look
> Solution was to simply re-process (XDS then aimless)
That is what autoPROC would/will do by default as well.
> and resulting dataset gives OK results (no atoms with B's at 3
> although some are or the lower than expected side).
Another diagnostics plot comming out of BUSTER is the Reciprocal Space
Correlation Coefficients Plot. Does that give any indications of
problems with the data and/or model?
You can find those plots in the buster-report output (or when running
"graph_autobuster_recipCC" on the command-line).
> PS. Waters are 'high confidence' - manually placed based +fofc peaks
> and environment although there is no higher resolution structure to
> fall back on to confirm existence for sure.
Sounds like a sensible approach, yes.
Clemens, Claus & Gerard (for buster-develop)
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