Hi, all:
I'd like to get an approximate estamate of F000 value for a specific
structure.
Textbooks seem to say that F000 = Sum fj = all electrons in the cell,
j means all atoms in the crystal cell. I wonderif I need
to include those electrons from disordered waters when I count electrons in
the cell,
i.e., F000= Fpe(protein electrons) + Fowe(ordered water electrons) + Fdwe (
disordered waters electrons). I am suspecting if those disordered waters can
make contribution to F000.
P.S.: Disordered waters mean the water molecules which can not determined from
electron density map. Again, we assume there is a kind of solvent, water which
exists in the crystal.
Sincerely yours,
Diao Jiasheng
Institute of Molecular Biophysics,
Florida State University,
Tallahassee, FL 32306
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