RE: [ccp4bb]: unknown cation at 2.6-3.0A bonding distances

["Frank Vondelft" <Frank.Vondelft@syrrx.com>]

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Does this do it for you?
	http://metallo.scripps.edu/

phx.

> -----Original Message-----
> From: Aleks Roszak [mailto:aleks@chem.gla.ac.uk]
> Sent: Friday, October 04, 2002 11:14 AM
> To: ccp4bb@dl.ac.uk
> Cc: Aleks Roszak
> Subject: [ccp4bb]: unknown cation at 2.6-3.0A bonding distances
> 
> 
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> ***          CCP4 home page http://www.ccp4.ac.uk         ***
> 
> Dear all,
> 
> Could you please suggest any good site, database or so, in 
> which I could find
> details of coordination (bond distances, coordination 
> geometry, etc) for some
> light metal ions, or even better any single atom ions.
> 
> I seem to have an ion [quite spherical density up to 6sigma, 
> definitely much
> higher than water, refines to B=2.0 while average B for this 
> structure is 26
> (from TLS refinement)] coordinated by 3 main-chain carbonyl 
> oxygens of a loop,
> and possibly also by 2 water molecules, at distances of 
> 2.6-3.0A. The three
> carbonyl oxygens plus one water molecule oxygen form approx. 
> a (relatively
> flat)
> pyramid with the unknown ion at the apex.
> 
> Any suggestions are appreciated, thanks.
> 
> Aleks
> 
> -- 
> **************************************************************
> ************
> * Aleksander W. Roszak, Ph.D.               E-mail: 
> aleks@chem.gla.ac.uk *
> * Protein Crystallography                   Fax:     
> +44-(0)141-330 4888 *
> * Department of Chemistry                   Tel:     
> +44-(0)141-330 4476 *
> * University of Glasgow                              
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> * Glasgow G12 8QQ                                    
> +44-(0)141-330 6449 *
> * Scotland, U.K.                   Web: 
http://www.chem.gla.ac.uk/~aleks *
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