I guess we would all like to be able to do that!
High resolution structures show that a) there are well defined H2Os with
tidy H bonds. b) there are multiple networks where the waters (and many
side chains) have partial occupancy c) there is a soup of other "stuff"
which was in the crystallisation medium and is very difficult to model..
There are some lessons - never forget what was in the crystallisation ..
remember that the solvent structure will never be complete
good luck
eleanor
On Mar 7 2012, Uma Ratu wrote:
>Dear All:
>
>I try to add water to my model.
>
>Here is how I did:
>Coot: Find Wates
> Map: FWT PHWT; 1.8 rmsd; Distances to protein atoms: 2.4
>min/3.2 max
>
>Coot found 270 water molecules.
>
>I then examed these waters. Most of them had ball shape. Some had two or
>more balls together. Some had irregular shape (not glabol shape).
>
>I run Water Check. The program did not find any mis-matched water.
>
>Here is my question: how could I tell the waters are real? Or something
>else?
>
>Thank you for advice
>
>Ros
>
--
Professor Eleanor Dodson
YSNL, Dept of Chemistry
University of York
Heslington YO10 5YW
tel: 00 44 1904 328259
Fax: 00 44 1904 328266
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