Newsletter 22 July 22, 2002 |
The
NIH X-Ray Diffraction
Interest Group
Newsletter
web site: http://mcl1.ncifcrf.gov/nihxray
Item 1: An old, interesting, and important topic - missing atoms SUMMARY: In principle, including them with zero occupancy makes sense, because such atoms do not contribute to the refinement, are clearly marked as modeled rather than observed, and do not cause problems such as changes in the sequence when a lysine, for example, is replaced by an alanine. Recommended
Reading: 1: Shneerson VL, Wild DL, Saldin DK.
Alexander Wlodawer (NCI):
It is difficult to decide
whether "missing" atoms should be included in the
final coordinate set or not. In principle, including them with
zero occupancy should make sense, since such atoms do not
contribute to the refinement, are clearly marked as modeled
rather than observed, and do not cause problems such as changes
in the sequence when a lysine, for example, is replaced by
alanine. However, it is almost certain that such atoms will be
interpreted by somebody somewhere as real. One solution would be
to modify display programs so that they automatically change
color for such atoms. Another would be to get PDB to put a much
stronger marker for such atoms. In practice, I will probably
continue to encourage including atoms with zero occupancy and B
in cases where structure cannot be fitted properly, but I know
that this will be found controversial, and I do not like this
approach that much myself. However, I think that it is still
better than nothing.
On the other hand, I would certainly not
recommend using this approach for those parts of the chain (for
example the termini) that are clearly not observed and for which
it is not possible to create plausible models.
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