disulphide across xtal symmetry

Gerard 'CD' Kleywegt GERARD at XRAY.BMC.UU.SE
Fri Dec 29 15:36:52 EST 1995


>Xplor scripts and parameter or whatever necessary settings
>for handling disulphide bridges across crystallographic symmetry
>is requested.

as far as i know, this is not possible

you could put the sulphur such that it has a distance
of ~2.0 A to its symmetry-mate on the display
and then either fix (constraints fix) its position,
or use an harmonic restraint to keep it in approximately
that position
(perhaps it is also possible -though more work- to
use a bond to a dummy atom which lies exactly on the
twofold (and which doesn't scatter) and to restrain
the "bond length" to be ~1.03 A)

--gerard



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