I am refining a structure that has an ion (probably Sodium) bound to the
protein with octahedral coordination. The ion interacts with two
protein atoms and four waters. What is the correct way to input this
information into X-PLOR? I suspect it requires use of a patch but I
cannot figure out how to do it from the examples in the version 3.1
manual or any of the examples I've found online.
Robert Grant, Ph.D.
Department of Biological Chemistry and Molecular Pharmacology
Harvard Medical School
email: grant at ganesh.med.harvard.edu