Hi -
I am refining a low (3.7Å) structure with refmac(5.5.0091), and am
having trouble maintaining some secondary structure elements. I would
like to restrain the H-bonding in clear secondary structural
elements, which should help prevent carbonyls in helices from
flipping out, etc, but have not had success doing this so far. As I
understand it, it is not correct to put a LINK restraint for hydrogen
bonds in refmac, and instead the HYDBND keyword should be used. How
do we specify these HYDBND restraints (putting them in the header of
XYZIN doesn't seem to work), and is there a (simple) way to decrease
the tolerance for breaking these bonds?
Thanks,
Greg
--
Department of Biophysics
Johns Hopkins University
302 Jenkins Hall
3400 N. Charles St.
Baltimore, MD 21218
Phone: (410) 516-7850 (office)
Phone: (410) 516-3476 (lab)
Fax: (410) 516-4118
gdbow...@jhu.edu
