I am looking for some advice.
(1) In shelex what should I mention to refine occupancy.
I have two molecule in asym unit.
In A molecule residues 89-92 is present, but in B these residues are
missing.
So I believe in B these residues should not be with zero occupancy, although
I donot find any prominent density (Fo-Fc). Occupancy could be anywhere
between 0.0 to 1.0. How can I refine this parameter. Or, I should neglect
this missing part of residues in B indicating a occupancy of 0.0 or keep a
gap of these residues with no information including coordinates.
Right now R1=14% and R1(free) =18%, without making water anisotropic.
(2) I am using 1.4 A data. Should I refine water anisotropically ? If answer
is yes, when.
(3) Should I add hydrogen at this resolution. If yes, when should I do.
Thanks
Sam
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