[phenixbb] anisotropic refinement and hydrogens in coot.

Dr. Mark Mayer mayerm at mail.nih.gov
Tue Aug 19 13:13:51 PDT 2008

Hi Pavel,

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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