[phenixbb] anisotropic refinement and hydrogens in coot.
Dr. Mark Mayer
mayerm at mail.nih.gov
Tue Aug 19 13:13:51 PDT 2008
After refinement with TLS how should we switch to
refinement with aniso individual ADPs. i know
that both cannot be done simultaneously at
Following up on Mark's question: we also have a
set of structures of resolution 1.5 to 1.24 Å
resolution that are good candidates for
anisotropic refinement, but selecting the subset
of residues to refine is not easy (for us).
We can exclude loops and terminii with high
isotropic ADPs, but even for the remaining well
ordered parts of the protein we are left with
surface residues with well ordered main chain but
less well ordered side chains (e.g, Lys and Glu),
which need to be refined isotropically. Also, we
would like to exclude residues with alternative
conformations from anisotropic refinment.
At present its a fair amount of work to build up
a residue selection to satisfy these requirements.
Mark Mayer Ph.D.
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