. Author manuscript; available in PMC: 2009 Sep 24.

Published in final edited form as: J Med Chem. 2007 Aug 16;50(18):4509–4515. doi: 10.1021/jm070482q

Table 2.

Data collection and refinement statistics

	PR_D30N	PR_I50V	PR_V82A	PR_I84V
Space group	P2₁2₁2	P2₁2₁2	P2₁2₁2₁	P2₁2₁2
Unit cell dimensions: (Å)
a	58.42	58.29	50.88	58.42
b	86.23	86.23	58.15	86.18
c	46.01	46.01	62.11	45.99
Resolution range (Å)	50–1.20	50–1.28	50–1.11	50–1.35
Unique reflections	73,411	60,638	73,051	51,903
R_merge (%) overall (final shell)	8.9 (36.8)	7.7 (41.1)	8.6 (23.0)	5.1 (30.8)
I/σ(I) overall (final shell)	14.7 (2.3)	11.9 (2.2)	18.2 (4.0)	17.3 (4.7)
Completeness (%) overall(final shell)	89.0 (51.0)	89.5 (59.3)	97.4 (80.3)	98.5 (86.6)
Data range for refinement (Å)	10–1.20	10–1.28	10–1.11	10–1.35
R (%)	16.1	15.8	13.0	13.3
R_free (%)	19.5	20.2	16.3	17.5
No. of solvent atoms (total occupancies)	161.4	136.3	186.3	192.8
RMS deviation from ideality
Bonds (Å)	0.013	0.012	0.015	0.012
Angle distance (Å)	0.034	0.031	0.033	0.032
Average B-factors (Å²)
Main-chain atoms	15.4	15.1	7.9	14.7
Side-chain atoms	20.1	19.2	11.6	18.6
Inhibitor	11.8	12.3	7.2	11.3
Solvent	35.0	17.1	19.3	27.4
Residual density (max/min) (eÅ⁻³)	0.41/−0.33	0.39/−0.32	0.65/−0.43	0.41/−0.32
Relative occupancy of inhibitor 1	0.6/0.4	0.6/0.4	1.0	0.6/0.4