Certainly some sites will be defined better than others by such
criteria. I would hope that they are discussed in the publications
relevant to the PDB submission.
On 03/06/14 14:45, Keller, Jacob wrote:
Dear Crystallographers,
I was curious whether there has been a rigorous evaluation of ion binding sites
in the structures in the pdb, by PDB-REDO or otherwise. I imagine that there is
a considerably broad spectrum of habits and rigor in assigning solute blobs to
ion X or water, and in fact it would be difficult in many cases to determine
which ion a given blob really is, but there should be at least some fraction of
ions/waters which can be shown from the x-ray data and known geometry to be X
and not Y. This could be by small anomalous signals (Cl and H2O for example),
geometric considerations, or something else. Maybe this does not even matter in
most cases, but it might be important in others...
All the best,
Jacob Keller
*******************************************
Jacob Pearson Keller, PhD
Looger Lab/HHMI Janelia Farms Research Campus
19700 Helix Dr, Ashburn, VA 20147
email: kell...@janelia.hhmi.org
*******************************************
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All Things Serve the Beam
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David J. Schuller
modern man in a post-modern world
MacCHESS, Cornell University
schul...@cornell.edu
