Hello,
Hi Phenix users,
I was trying to experiment with phenix.refine using default
parameters (2Y78.pdb) and I got the following message.
Multiple equally suitable
arrays of observed X-ray data found.
Possible choices:
2Y78.mtz:IOBS,SIGIOBS
2Y78.mtz:I(+),SIGI(+),I(-),SIGI(-)
Please use refinement.input.xray_data.labels
to specify an unambiguous substring of the target label.
Anyway, two questions related to this:
1) How does one pick of the two options above?
If your question is about the syntax:
phenix.refine model.pdb data.mtz xray_data.labels="IOBS,SIGIOBS"
or
phenix.refine model.pdb data.mtz xray_data.labels="I(+),SIGI(+"
(sub-string should work).
If your question is about choice anomalous vs non-anomalous data to
be used: I would use anomalous because it is a richer source of
information, you will get anomalous difference map, you can refine
anomalous f'&f'', etc.
2) If R work/R free went from 0.1044/0.1142 to 0.1096/0.1200
is that bad or is it acceptable?
R-factors look similar to me. Systematic slight increase may mean
you need to adjust target weights or choose refinement strategy more
tailored to the quality of input data and model.
Pavel