[buster-discuss] temperature factors metal atoms and restraints

Clayton, Gina ClaytonG at NJHealth.org
Tue Feb 26 22:07:59 CET 2013

Hi there

is there a way of restraining the temperature factor between 2 metal ions during refinement i.e. chain A and chain B each contain an equivalent metal ion. I have been using auto ncs for the protein pocket surrounding a metal ion. The metal ion is covalently bound to 4 oxygens of the side chains of the 4 residues around the metal ion. However my refinement shows a B value difference of 10 for one or two side chains and the 2 metal ions although they do appear to be equivalent.

Any thoughts on this would be great

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