I agree with Eleanor 100%...
In my biased opinion, only the atoms supported by electron density
should be included in deposited models. To satisfy the "but this will
mess up the electrostatic potential coloring" argument (a valid one, of
course), the "projected model" can be deposited alongside which must be
clearly advertised as the unconstrained interpretation by the
structure's author.
Cheers,
Ed.
On Sun, 2012-03-25 at 08:36 +0100, Eleanor Dodson wrote:
> As Garib says - an atom with occupancy 0.00 is treated as a marker -
> useful
> for coot - but is not included in any X-ray refinement at all.. Maybe
> it
> would be more aesthetic to maintain geometry but as crystallographers
> I
> think we should be interested in the fit of model to experiment -
> right? -
> and not in reporting a pseudo fit related to geometric parameters
> only..
--
Oh, suddenly throwing a giraffe into a volcano to make water is crazy?
Julian, King of Lemurs
