On Thu, 2010-08-12 at 08:57 +0000, MARTYN SYMMONS wrote:
> Zero occupancy is generally a deprecated way of dealing with missing
> density as it is confusing for less experienced user of the
> coordinates. I think zero occupancy can be useful during refinement as
> the atoms help fill space (or for example satisfy NCS restraint
> format requirement) but then these atoms can be stripped out before
> deposition. They should in any case never be included in B-factor
> refinement as they will skew the statistics and possibly the B-factor
> restraint model.
Zero occupancy may be a bad idea for yet another reason - the atoms will
displace bulk solvent and produce what is essentially a hole in the
structure. It may be justified if you are trying to fill the empty
internal cavities, but for atoms missing from density it seems like a
wrong approach.
--
"I'd jump in myself, if I weren't so good at whistling."
Julian, King of Lemurs
