Dear Yang,
There are several.
I also commend to you:-
Crystallography Reviews, Volume 15, Issue 4 October 2009 , pages 231 - 259
An evaluation review of the prediction of protonation states in
proteins versus crystallographic experiment Authors: Stuart J.
Fisher; James Wilkinson; Richard H.
I agree that zero occupancy is a bit ugly, but useful when not sure
whether you will ever see that LYS..
But I dont think it wlll displace bulk solvent - at least not in REFMAC
where an atom with occ=0.0 will not contribute to the atom map. And I
expect this is true for all other structure
Perhaps I was confused by the refinement exclude keyword which
explicitly says that atoms excluded from refinement will contribute to
the mask calculation. Thanks for the correction.
I
would still object to the zero-occupancy atoms on semantic grounds.
Partial occupancy means that an atom
Hi Hailiang,
I posted this several times and here is another one.. The exact formula
and all the related details are here:
http://cci.lbl.gov/~afonine/FandR/Fmodel_and_Rfactor.pdf
(there is a small typo in the formula found by Lothar, but I leave it
for you to find -:) )
Also, here is
