[phenixbb] sigmaA-weigted 2FoFc maps by only mtz file

Pavel Afonine pafonine at lbl.gov
Fri May 27 22:41:18 PDT 2011

Hi Hailiang,

> Sure! Maybe I can prepare Fc with solvent modeling and anisotropic scaling
> first. However, I am not sure how to generate the U_overall matrix in your
> formula. The U_overall given by the pdb header is acturally in Cartesian
> coordinate, and a "diagonalization matrix" is needed to do a
> transformation before applying to h/ht. Not sure how to generate the
> "diagonalization matrix" (still doing research:-(, any help will be

can't we just use a PDB file or it is not available for whatever reason 
in your context?
Like I said before, anisotropic scaling can be done without model, so 
you don't have to do it. If you still want to, then everything is 
described in this paper:

P.V. Afonine, R.W. Grosse-Kunstleve & P.D. Adams. Acta Cryst. (2005). 
D61, 850-855. "A robust bulk-solvent correction and anisotropic scaling 

Good luck!

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