. Author manuscript; available in PMC: 2010 Jun 10.

Published in final edited form as: J Am Chem Soc. 2009 Jun 10;131(22):7742–7754. doi: 10.1021/ja9010833

Table 1.

X-ray Refinement Parameters for the MM and QM/MM based Refinement Studies.

Ligand	PDB ID	w_a	Methods	R	R_free	Real Space R

PNT	1RKW	0.8	MM	0.237	0.243	0.252
			QM/MM	0.233	0.237	0.151
DID	1RPW	0.8	MM	0.254	0.286	0.345
			QM/MM	0.246	0.259	0.302
UIB	1Y3X	0.4	MM	0.177	0.190	0.111
			QM/MM	0.184	0.203	0.085