RE: [ccp4bb]: need estimated error of occupancy

["Bernhard Rupp" <br@llnl.gov>]

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>  2) Since you only need an SD for the ion occupancy, amd maybe
> (anisotropic?) B factor if the resolution allows both occupancy and Bs
> to be refined. you only need limited resolution
> (If the sites are very anisotropic you may need to refine xyz, but prob.
> not..)

Interesting approach, probably best hope if its a metal...
How does this though decouple the covariation of B and N if I leave them
both free? Does one get a covariation (CV) matrix from MLPHARE to verify
that?
Do you have experience/educated guess what the CV values are on a
scale of (-1 fully contracorrelated, +1 fully cocorrelated?).
I must have some old printouts somewhere from a FullMat refinement
will look.

best, BR