[phenixbb] RESOLVE question

Peter Grey petgxray at gmail.com
Thu Oct 1 08:37:25 PDT 2009


We use iterative cycles of manual building (coot) - refinement (phenix) -
density modification to improve maps for the next building step (RESOLVE).

Should we use FMODEL,PHIFMODEL from phenix or FCALC,PHIFCALC in the input to
RESOLVE.  MODEL structure factors are closer to experimental ones but are
they better for density modification purposes ?
I think that if the program uses , as in DM, only Fobs and phases to
calculate the maps then  PHIFCALC is better (no contribution of solvent) but
if the programs calculates 2Fo-Fc maps then FMODEL,PHIFMODEL is better since
it was shown that these maps are beter when bulk solvent correction is used.

Could you please comment whether this reasoning is correct and give
information as to which is the case in resolve.

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