[phenixbb] refinement with alternative molecules?
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Thu Jan 28 10:26:36 PST 2010
> I've done the refinement with alt. conf.. The occupancy is 0.58 for Mol A, 0.42 for Mol B.
> The maps look OK. R-factors drops a little bit.
> Before when I put Mol A in that region for refinement, I saw additional densities (a helix) for Mol B.
> When I put Mol B in the region for refinement, I saw additional densities (loops) for Mol A.
> Now with alt. conf. there are no additional densities.
Interesting. I'll keep this in mind for future work on the NCS code
(it was developed before I had a good grip on alt. confs.)
> Can I use the occupancies for publication?
Seems all right to me.
I'm guessing referees may ask for R-factors without alt. conf.
but using NCS.
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