[phenixbb] table 1 no CC values, selenomethionine occupancy refinement

Francis E Reyes Francis.Reyes at colorado.edu
Thu Apr 4 12:10:13 PDT 2013

Does phenix.refine substitute the wavelength dependent f'/f'' when computing f for atoms in refinement?  (maybe it was read from a properly formatted mtz) Or does it assume CuKa scattering factors? 


On Apr 4, 2013, at 11:52 AM, "Terwilliger, Thomas C" <terwilliger at lanl.gov> wrote:

> is true as Nat mentions that f' and occupancy are correlated (the effective real scattering is the occupancy times the number of electrons minus f'), and you could get the same calculated Fc either way. However it is probably best to model the situation in a way that is close to physical reality as possible, so that the parameters you get are the most reasonable description of what is going on.

Francis E. Reyes PhD
215 UCB
University of Colorado at Boulder

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