Hi Pavel: 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 appreciated. Hailiang
Hi Hailaing,
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 calculations) is:
Fmodel = scale * exp(-h*U_overall*ht) * (Fcalc + k_sol * exp(-B_sol*s^2) * Fmask)
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 with Fobs.
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.
Pavel.
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