Table 1.

Scaling and refinement statistics for P450cin substrate-bound and substrate-free crystal structures as well as P450cin-NO and P450cam-NO ligand complexes.

Data set	P450cin substrate-free	P450cin substrate-bound	NO-P450cin	NO-P450cam
Radiation source	SSRL 9-1	SSRL 9-2	Saturn 944	Saturn 944
Space group	P1	P21	P21	P21
Unit cell dimensions (a,b,c) (Å), (α, β, γ) (°)	60.38, 83.91, 88.19	57.55, 69.26	64.18, 68.44, 104.05	67.55, 62.27, 95.49
	96.81, 96.39, 89.94	122.61
		β = 97.14	β = 95.79	β = 90.06
Resolution Range (Å) (highest shell)	50-1.37 (1.39-1.37)	50-1.55 (1.58-1.55)	50-2.32 (2.40-2.32)	33-2.20 (2.28-2.20)
Wavelength (Å)	0.98	1.00	1.54	1.54
Total observations	1,334,749	445,389	187,358	120,887
Unique reflections (highest shell)	343,124 (16,728)	136,152 (6,791)	37,894 (3,636)	39,581 (8,897)
Completeness (%) (highest shell)	95.7 (93.1)	99.2 (99.7)	97.1 (93.9)	97.6 (92.7)
Rsym (highest shell)	.081 (0.571)	.074 (0.583)	.071 (0.213)	.075 (0.356)
<I/σ> (highest shell)	32.4 (2.3)	20.0 (2.1)	19.8 (5.7)	9.6 (2.2)
Redundancy (highest shell)	3.9 (3.2)	3.3(3.3)	5.0 (4.0)	3.0(2.4)
B factor, Wilson plot (Å2)	15.3	17.1	30.1	32.6
Reflections used in refinement	343,124	136,152	37,862	39,561
Resolution range (Å) used in refinement	41.7-1.37	35.0-1.55	36.0-2.32	33.0-2.20
No. of protein atoms fit	12,573	6,358	6,358	6,403
No. of heteroatoms fit	197	121	112	114
No. of waters fit	1,864	1,061	347	409
Unmodeled residues	Ch. A; 1, 82-85, 404	Ch. A; 1	Ch. A; 1	Ch. A; 1-7
	Ch. B; 1, 82-85, 404	Ch. B; 1	Ch. B; 1	Ch. B; 1-10
	Ch. C; 1, 81-85, 404
	Ch. D; 1, 82-85, 177-179, 404
Rwork %	13.6	17.2	19.5	20.7
Rfree %	16.7	22.0	25.0	26.3
RMSD Bond length (Å)	.012	.006	.011	.007
RMSD Bond angle (°)	1.416	1.222	1.172	1.227
Observation/parameter	2.51	1.98	1.41	1.43