Re: [ccp4bb]: NCS for ligands while running protin

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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Pavel Golubkov wrote:
> 
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> I am having trouble running protin while enforcing NCS for the coordinated
> ligand. I have a trimer for the protein and I have lipoamide in 3 sites. I
> inserted lipoamide data into PROTIN.DICT and protin reads this when it runs.
> The dictionary file works--I ran protin and refmac IDEALIZE on lipoamide
> without a problem. What I don't know is how to enforce NCS on the 3
> molecules of lipoamide. The molecules are designated LPM 639, so I tried
> NONX card with dummy residues 638 and 640--gave me an error. CHNTYP for the
> lipoamides I made NON-protein. Any suggestions? Thanks in advance.
> 
> Pavel


 I dont understand this - i have imposed NONX on water molecules in diff
chains so it cant be the non-solvent..

 You have a diff CHAIN ID for each copy of the lipoamide, and each has
the same "residue number"?

 ie ATOM ... LPM 639 P ....
then
 ATOM ... LPM 639 Q
and 
 ATOM ... LPM 639 R

NONX 3 CHNID P Q R NSPANS 1 639 639 1
You will also need another NONX definition for the protein..
Eleanor Dodson

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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work:  +44 (1904) 43 25 65
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