[ccp4bb] alt conformations and solvent structure

2014-04-14 Thread William Scott 
Hi folks:

Is there a simple way to attach partially occupied solvent sites with a 
specific conformer when dealing with multiple conformations of side chains or 
nucleotides, for purposes of PDB deposition?  (In this case the resolution is 
quite high.)

Thanks.

Bill





William G. Scott

Contact info:
http://chemistry.ucsc.edu/~wgscott/

Re: [ccp4bb] alt conformations and solvent structure

2014-04-14 Thread Tim Gruene 
Hello Bill,

does the 'Alternate location indicator' in the PDB file not fulfill this
purpose? If you have conformations A, B, and C for the nucleotide and
the solvent molecule associates with conformation B, it should also be
in conformation B. I believe at least this is how refmac5 interpretes this.

Regards,
Tim

On 04/14/2014 08:08 PM, William Scott wrote:
 Hi folks:
 
 Is there a simple way to attach partially occupied solvent sites with
 a specific conformer when dealing with multiple conformations of side
 chains or nucleotides, for purposes of PDB deposition?  (In this case
 the resolution is quite high.)
 
 Thanks.
 
 Bill
 
 
 
 
 
 William G. Scott
 
 Contact info: http://chemistry.ucsc.edu/~wgscott/
 

-- 
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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