HI Joe
This and similar cases should be changed in the library from
_chem_comp_chir.volume_sign = 'negative' (or 'positive') to 'both'.
Then if you're concerned about the standardisation of the atom
labelling you can always swap the labels of 2 atoms in the PDB file,
but at least with 'both' non-standard labelling won't mess up the
refinement. In this particular case the chiral specification seems
somewhat redundant anyway since the geometry is completely nailed down
by the 6 angle restraints! - so an even better solution might be to
delete the _chem_comp_chir block entirely. You only need chiral
restraints if one atom is a H (unless I suppose the density for the
4th atom is very poor). It would seem unlikely that the angle
restraints would allow 'umbrella flips' if all 4 are non-H.
Cheers
-- Ian
On 11 July 2012 00:02, Joel Tyndall joel.tynd...@otago.ac.nz wrote:
Sorry I should have added, that the issue occurs following refinement in
refmac. (error in log file and SO4’s are distorted)
_
Joel Tyndall, PhD
Senior Lecturer in Medicinal Chemistry
National School of Pharmacy
University of Otago
PO Box 56 Dunedin 9054
New Zealand
Skype: jtyndall
Ph: +64 3 479 7293
