[phenixbb] reflection files, anomalous data, and test set
folmerf at gmail.com
Wed Jul 23 13:12:41 PDT 2008
2008/7/23 Mark Collins <mcollins at convex.hhmi.columbia.edu>:
> 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.
I believe your could simply define explicitly the columns in your
input .def file for phenix.refine, I have done so previously with
I guess the keywords you are looking for is:
And phenix.refine should put it in a nice .mtz file for you :-)
Hope this helps.
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