[phenixbb] sigmaA-weigted 2FoFc maps by only mtz file
pafonine at lbl.gov
Fri May 27 16:21:19 PDT 2011
> By the way, if it is possible, prior to generating the 2mFo-DFc map
> coefficients, can you also include the solvent modeling
you can't do it sensibly without a atomic model. The total model
structure factor used everywhere (in R-factor, maps, refinement, ... etc
Fmodel = scale * exp(-h*U_overall*ht) * (Fcalc + k_sol * exp(-B_sol*s^2)
where Fmask is computed from atoms.
Of course, assuming your input Fcalc are from atomic model, one can use
Babinet based bulk-solvent model, but this is not implemented in PHENIX
because of well known deficiencies of this model.
This is why most of tools that compute R-factors, maps, do refinement
etc require PDB file with a model (and not just Fcalc) and a data file
> and anisotropic
> scaling based on the provide Fo/Fc data?
This can be done without atoms.
Let me know if you still want this. Also it would be encouraging for me
to know why you want this - just in case I may be able to suggest an
alternative way to do what you want.
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