Dear all,
and especially all of you involved in the development of refinement
programs,
in low resolution refinement we always include structural information we
actually do not "see" in the electron density (side chains, riding
hydrogens) since we know that these atoms are there. But what about
water molecules?
The inner shell water molecules are often tightly bound and reside on
conserved positions.
I made a simple test and repeated a couple of refinement runs (refmac
using the high res structure as ref model) with or without water
molecules. Indeed most water molecules stay almost at the same position
and R factors using an input file with water molecules are significantly
lower.
Shall we use such information in the future in low resolution refinement?
And if we decide to do so, are there already good tools to evaluate and
find conserved water positions maybe even by comparison of closely
related structures?
Best regards,
Guenter
