[phenixbb] reflection files, anomalous data, and test set

Mark Collins 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 
anomolous data.

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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