TABLE 1.

Crystallographic refinement and final model statistics for H64W, W5A-H64W HCA II, and W5A-H64W HCA II in complex with 4-MI

	H64W	W5A-H64W	W5A-H64W + 4-MI
Resolution (Å)	20.0–1.80	20.0–1.80	20.0–1.80
Rcryst*	0.204	0.208	0.202
Rfree†	0.242	0.241	0.238
No. of residues	258	258	258
No. of protein atoms	2062	2053	2053
No. H2O molecules	191	160	190
No. 4-MI atoms	n.a.	n.a.	8
RMSD for bond lengths (Å)	0.005	0.005	0.005
RMSD for angles (°)	1.3	1.4	1.3
Average B-factors (Å2)
Main/side chains	13.5/16.2	15.9/18.3	12.8/15.2
Solvent	23.5	23.8	22.7
4-MI/Trp64	n.a/30.2	n.a/16.3	33.8/13.9
Ramachandran statistics (%)‡
Most favored	88.9	89.4	88.9
Additionally allowed	11.1	10.6	11.1

^*R_cryst = Σ‖F_o| − |F_c‖/Σ |F_o|.

^†R_free is calculated the same as R_cryst for data omitted from refinement (5% of reflections for all data sets).

^‡No amino acids were in generously allowed or disallowed regions of the Ramachandran plot, as defined by Procheck (40).