Re: [ccp4bb]: Metals in PROTIN

["Joe Patel" <joe@cryst.bioc.cam.ac.uk>]

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Hi Joao,

Try the pdb setup as follows, you need IUM rather than the metal name so
that protin knows where to look for the restrainst etc.  Then if you look
inside protin.dic(ccp4/lib/data/protin.dic)  you should find ZN already
there. Also the charge on the ion does not really affect anything hence the
protin dictionary does not discriminate between different ionization states.

ATOM   2960 ZN   IUM D   1       6.935  15.945 -23.394  0.70 38.19  30

Hope it helps,

    Joe

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----- Original Message -----
From: Joao Barbosa <joao@bri.nrc.ca>
To: ccp4 Bulletin Board <ccp4bb@dl.ac.uk>
Sent: Tuesday, April 03, 2001 4:27 PM
Subject: [ccp4bb]: Metals in PROTIN


> ***  For details on how to be removed from this list visit the  ***
> ***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***
>
> Dear CCP4 colleagues,
>
> I need to add 2 Zn atoms to my refinement. I have read the manual pages
> of protin and looked in the protin.dic file, but I am still unable to
> succesfully run PROTIN/REFMAC. Can you provide me with an example of the
> PROTIN input file and a PDB line for zinc. My PDB is like this:
>
> ATOM   6688 ZN+2 ZN2 I   1      14.996 103.158  21.239  1.00
> 21.53
> ATOM   6689 ZN+2 ZN2 I   2      13.661 113.241  67.798  1.00
> 16.79
>
> Thanks, joao.
>
> --
> Joao Alexandre R G Barbosa
> National Research Council (NRC)
> Biotechnology Research Institute (BRI)
> 6100 Royalmount Ave.
> Montreal, Quebec, Canada
> H4P 2R2
>
> phone : (514) 496-6173
> fax   : (514) 496-5143
> e-mail: joao@bri.nrc.ca
>