SHELX does not need a parameter to control the relative weights of
restraints and X-ray data, it is performed automatically. However you
can change the restraint esds, either individually or globally using
DEFS, though the default values are generally OK. There is bound to be
some difference in
Dear CCP4BB users;
Due to mixed state of a ligand conformation I wanted to use
shelx, to refine it correctly at the end point of refinement.
My problem is, that I do not know how to control geometry in Shelx.
After Shelx refinement, my bonds are very tight (rms 0.008), angles
loose (rms ~1.9), R
