[phenixbb] ADP restraints under TLS+individual ADP
tristan.croll at qut.edu.au
Wed Sep 23 04:30:59 PDT 2015
When taking a structure I refined in Phenix (using a TLS + individual ADP model) into a different refinement package, a colleague noted a host of warnings related to mismatched B-factors between the sulfur atoms in disulfide bonds. If I understand correctly, this arises due to Phenix falling back to a Ulocal only ADP restraints scheme and, in particular, the choice to set
adp_restraints.iso.sphere_radius = 2.0.
The length of a disulfide bond being 2.05A, this means that as long as the geometry is correct the B-factors of the two sulfurs are never restrained to each other under these conditions.
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