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All,
How reasonable is it to estimate the occupancy of a ligand by assuming
it has the same B factors as the adjacent side chain atoms? I don't
mean to pick on Ekstrom, as I have seen this assumption asserted in a
number of structure papers. I was a bit skeptical, especially at modest
(mid 2.0A) resolution. What do you all think?
Nic out
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C. Nicklaus Steussy, M.D., Ph.D.
Purdue University
[EMAIL PROTECTED]
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Ekström Fredrik wrote:
I'm struggling with a 2.5 Å structure of a protein-ligand complex.
Current R/Rfree is 19/24.
The occupancy of the ligand is approximately 0.80 (estimated by B-factor
matching of neighbouring residues)
