[buster-discuss] temperature factors metal atoms and restraints
ClaytonG at NJHealth.org
Tue Feb 26 23:25:56 CET 2013
thanks for the response. Well you have a point I have them metals as HETATMS maybe I should change them to be the same chain as the protein. It is true that metals can have different occupancies, in this case the protein does not function without the metal being covalently bound (long story) and would be unlikely to crystallize since without the metal the protein is rather unstable. I'll try the HETATM thing and see if it works.
On Feb 26, 2013, at 2:22 PM, Doukov, Tzanko I. wrote:
> Hi Gina,
> Quick suggestion without reading too much BUSTER documentation:
> What happens if you manually edit the B-value of the 'wrong' site?
> If the oxygens around both metals refine to similar B values - then chances are that the metals may end up with similar values.
> Do the metals belong to the proper 'chain' A and B, not separate HETATMs?
> But be careful - sometimes these differences for the metals are real. You may see less occupancy of similarly looking metal sites. One of the metals is more liable then the other. If you increase the electron density levels up at the metal positions - do they disappear at similar sigma levels?
> From: buster-discuss-bounces at globalphasing.com [buster-discuss-bounces at globalphasing.com] On Behalf Of Clayton, Gina [ClaytonG at NJHealth.org]
> Sent: Tuesday, February 26, 2013 1:07 PM
> To: buster-discuss at globalphasing.com
> Subject: [buster-discuss] temperature factors metal atoms and restraints
> 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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