2008/7/23 Mark Collins
Hi 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.
Mark _______________________________________________
Dear Mark, I believe your could simply define explicitly the columns in your input .def file for phenix.refine, I have done so previously with great succes. I guess the keywords you are looking for is: xray_data.file_name xray_data.labels xray_data.r_free_flags.file_name xray_data.r_free_flags.label And phenix.refine should put it in a nice .mtz file for you :-) Hope this helps. Regards, Folmer
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