[phenixbb] phenix.multi_crystal_average with twinned data

Mary Fitzgerald mfitzger at cabm.rutgers.edu
Wed Mar 11 11:07:52 PDT 2009

I started running this function and then realized that I probably need
to do something to take the perfect twinning into account.  I'm not
sure of the best way to do this. I believe the map coefficients output
by a run phenix.refine should be detwinned as I give a twin law when
running phenix.refine.  Should I detwin the mtz containing the data
and then use those files for the multi crystal averaging?  Is there a
way to output detwinned data mtz files in phenix or do I need to use
another program?

Also, I have two ncs copies in the ASU.  There's a region of density
in both ncs copies that I'm trying to improve the maps for with the
multi crystal averaging.  I don't have anything built in the region
yet.  Is there a way to use the NCS and multi crystal averaging at the
same time without any pdb coordinates in that region?

Even with my goof up about the twinning, the eff script I created
appeared to run without problems.


Mary X. Fitzgerald
Postdoctoral Associate
Arnold Lab

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