Table 3.

Final refinement statistics for the AST and BT structures

	AST-2BEA	AST-3PEA	AST-4PPA	AST-Free	BT-2BEA		BT-3PEA	BT-5PBA	BT-Free
Refinement program	X-PLOR	X-PLOR	X-PLOR	SHELXL	SHELXL		SHELXL	SHELXL	SHELXL
Resol. in final refinement (Å)	8.0–1.83	8.0–1.50	8.0–1.70	8.0–1.53	8.0–1.15		8.0–1.15	8.0–1.3	8.0–1.15
No. of reflections	14,637	32,682	18,880	28,246	70,363	62,855		41,657	62,277
% used for R-free calculations	10	7	10	7	5		5	5	5
R-factor including all data (%)	16.2	18.9	17.6	17.74	11.32		13.92	14.13	13.77
R-free (%)	20.7	21.7	21.6	22.91	15.48		18.73	18.30	18.75
No. of protein atoms	1670	1684	1666	1697	1728		1699	1670	1687
No. of water molecules	75	109	73	179	286		225	194	254
No. of other solvent molecules	—	—	1 MPD	2 SO42−	5SO42−, 2 GOL, 1 Tris		1 GOL	1 GOL	1 GOL
No. of alternative side-chain conformations	1	5	—	4	14		10	6	7
Mean B-factors (Å2)
All atoms	11.06	15.68	11.98	14.16	15.47		16.94	17.42	18.08
Protein	10.71	14.84	11.49	12.86	13.21		15.77	16.97	16.98
Water molecules	18.99	27.60	20.44	24.60	27.49		26.00	23.04	24.87
Inhibitor	7.57	22.01	19.96	—	17.54		24.48	47.00	—
RMS deviations from ideal geometry
Bond lengths (Å)	0.008	0.011	0.008	0.009	0.015		0.015	0.011	0.015
Angles	1.726°	1.756°	1.753°	0.024 Å	0.032 Å		0.031 Å	0.028 Å	0.032 Å
Luzatti (1952) coordinate error (Å)	0.15	0.17	0.17	0.13	0.06		0.07	0.08	0.08