Table 3. R factors for structures refined against experimental X-ray data.

All rows but the last were computed using the 2.4 Å resolution data set; the last row was computed using the 1.63 Å resolution data set.

	R work	R free
Initial crystal structure (S)	0.1557	0.1838
Ensemble-refinement model (E)	0.1231	0.1726
Initial MD-revised structure (R i)	0.1328	0.1777
PDB entry 7ujx (R f)	0.1282	0.1765
PDB entry 7v0g (1.63 Å resolution data)	0.1163	0.1625