On 05/11/2011 10:30 AM, [log in to unmask] wrote:
> Dear users,
>
> I have refined a structure in R3 with cadmium bound to it, which
> was present in the crystallization condition. There are 2 chains
> in the asu. The structure is twinned. R and Rfree is around 22% and
> 28%. One of the cadmium has extremely high B-factor of 127, I tried
> replacing it with water, but there were positive peaks appearing after
> refinement, no other components in the protein buffer or crystallization
> condition fit there. and there are 2 glutamate residues in the interaction
> distance of "X" that come in that position. So kindly suggest me whether
> I need to continue with cadmium ion assuming that its occupancy is low, or
> any other options are there?
>
> Thanking you
> With regards
> M. Kavyashree
>
>
>
It isnt on a specialposition is it? If so you need to reduce the occupancy.
Eleanor
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