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
