[phenixbb] reflection files, anomalous data, and test set
mcollins at convex.hhmi.columbia.edu
Wed Jul 23 12:26:42 PDT 2008
I have been using a SePeak.hkl file in my refinement (CNS, and then
switched to Phenix).
This was created from SePeak.sca to SePeak.mtz and then to SePeak.hkl with
ccp4i's (scalepack2mtz and mtz2various). I want to try using the group
anomalous command to see is my Rfree decrease with the inclusion of the
The problem I am encountering is that the SePeak.hkl contains no
anomolous inforomation. If I make a new mtz (I have used
reflection_file_converter to create a new SePeak#2.mtz from my original
SePeak.sca and this does contain + and - columns) I can't find a way
to merge the test set from the SePeak.hkl file. And generating a new test
set raises othere issue that have been discussed in this bb before.
Does this make sense? And is there a way to merge a test set from one
file and a F or I obs.
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