[buster-discuss] Beryllium ion refinement

[Clayton, Gina]

> 
> 
> Hi
> 
> I have an unusual ion in my structure - a Be2+ ion (at least 1). It is surrounded by  acidic residues which should be tetrahedral in arrangement and are more or less in that position without the ion modeled. I am wondering how I can best refine this ion in BUSTER. 
> 
> Be2+ forms partially covalent complexes with short distances, for example BeFl4 distance to each Fl is aprox 1.5Ang. I am guessing I have something of this nature in the structure but restrained by the side chains themselves i.e. not free oxides.  I have the Be ion defined as given by my buster log file - which told me how to define the ion. However refinement moves the Be ion out of the +ve density peak into a zero density area.
> 
> Do you have any ideas how I can specify this ion and at all?
> 
> thanks so much for any advice 
> Gina Clayton
> 
> 


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