On 21 Feb 2008, at 19:11, William Scott wrote:
"Then I used CNS to do annealing, then use refmac to do rigid body
refinement."
That can be why the R-factors went up. Rigid-body subsequent to
simulated
annealing will (if anything) undo the refinement ...
...just wondering...
I guess you kept the same reflections in your Rfree set for both the
CNS .hkl and the Refmac .mtz files?..
Leo
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