Re: atoms at special position with refmac/protin (fwd)

["P.J.Briggs" <P.J.Briggs@dl.ac.uk>]

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Peter J Briggs, pjx@dl.ac.uk   Tel: +44 1925 603627
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---------- Forwarded message ----------
Date: Mon, 8 Jun 1998 10:32:57 +0100 (BST)
From: "P.J.Briggs" <P.J.Briggs@dl.ac.uk>
To: CCP4 Program Suite <ccp4@dl.ac.uk>
Subject: Re: atoms at special position with refmac/protin (fwd)


This reply from Eleanor Dodson <ccp4@yorvic.york.ac.uk>:

---------- Forwarded message ----------
Date: Mon, 8 Jun 1998 10:07:04 +0100
From: Eleanor Dodson <ccp4@yorvic.york.ac.uk>
To: "P.J.Briggs" <P.J.Briggs@dl.ac.uk>
Subject: Re: atoms at special position with refmac/protin (fwd)

set the occupancy to 0.5 - if it is on a 2-fold;
 (0.33 say if it is on a 3-fold..)

Needs probably in input special distances to form the complex;


 It is a recurring insulin problem..



 Or we do this:

 Zn on 3-fold;

Zn-Ne a colvalent bond described like this:
SPEC CHNNAM Z B ATNA ZN  NE2 RESN 1 10 DIST 2.0 1 1


 Then set Zn VDWR to 0.0 to avoid symmetry clashes..

VDWR 1 ZN 7  0.0

 There is also an option to use the SYMM card in the SPEC DISTANCE setting..
SPEC CHNNAM J D ATNA ZN ND1 RESN 4 9 DIST 2.1 1 1 SYMM Y-X,-X,Z


e
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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
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