With respect to water structure in Xtal structures.
I have studied water "order" (or should that be sensibility) within
xtal structures by studying water shell statistics. It is possible to
divide xtal structures into 2 camps. The first show some sensible
water shell structure that correlates to resolution etc (40% of structures).
The remaining structures with water show no sensible correlation of
water position and water shell structure (even high resolution structures -
remember this Keith - that was not the only one !)
One can only assume that there is 2 schools of thought -
1) water is part of the problem of model building
2) water is the solution to residual reduction.
When studying properties of proteins, data mining and such like,
I use statistical analysis of water (along with B-value analysis and
others)
to make structure selection for further analysis. So Pheobe, that is life.
Tom
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