Table 1.

X-ray data collection and crystallographic refinement statistics.

	Y56H- grazoprevir	Y56H-danoprevir	Y56H/D168A- danoprevir
PDB code	6C2M	6C2O	6C2N
Resolution	1.86 Å	1.18 Å	1.80 Å
Space group	P21	P212121	P212121
Twin Law	h,-k,-h-l
Twin Fraction	0.26
Molecules in AUa	4	1	1
Cell dimensions:
a (Å)	56.6	55.4	60
b (Å)	103.3	59.0	55.4
c (Å)	74.0	60.0	58.9
β (°)	90	90	90
Completeness (%)	96.0	99.8	96.4
Total reflections	208132	528153	139059
Unique reflections	63506	65383	18030
Average I/σ	11.4	18.5	17.8
Redundancy	3.3	8.1	7.7
Rsym (%)b	6.6 (28.1)	6.9 (41.1)	9.8 (29.9)
RMSDc in:
Bond lengths (Å)	0.005	0.015	0.009
Bond angles (°)	0.9	1.9	1.3
Rfacoor (%)d	18.1	12.3	16.2
Rfree (%)e	22.4	14.4	19.0

^aAU, asymmetric unit.

^b$R_{sym}=\sum \left|I-<I>\right|/\sum I$, where I = observed intensity, <I> = average intensity over symmetry equivalent; values in parentheses are for the highest resolution shell.

^cRMSD, root mean square deviation.

^d$R_{\mathit{\text{factor}}}=\sum \parallel F_0|-|F_c\parallel /\sum |F_0|.$

^eR_free was calculated from 5% of reflections, chosen randomly, which were omitted from the refinement process.