NCS restraints

Gerard 'CD' Kleywegt GERARD at XRAY.BMC.UU.SE
Tue Sep 15 05:57:58 EST 1998

As usual, the answer is: "it depends"
in the absence of crystallographic data, and assuming
that both have reasonable geometry, I would expect
them to converge to a consensus structure (not
necessarily the "average" if you do SA or MD)
with crystallographic data, I suspect that the
quality of the density for the two places where
they differ will come into play - e.g. if both
have very good density then, unless you have very
high NCS force constants, they will probably stay
more or less put.  on the other hand, if one of
them has brilliant density and the other no
density at all, the conformation of the latter
may end up more like that of the former
it's probably best to exclude the regions that
really differ (density) from the ncs restraints

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