Table 1.

Data collection and refinement statistics.

Name	3C	3C in complex with rupintrivir
Data collection
Resolution (Å)	50–2.15 (2.23–2.15)	50.00–2.05 (2.12–2.05)
Unique reflections	13,578 (1332)	16,114 (1496)
Space group	C2221	C2221
Cell dimensions
a (Å)	52.1	52.9
b (Å)	94.7	95.6
c (Å)	98.1	98.9
α (°)	90	90
β (°)	90	90
γ (°)	90	90
Redundancy	7.5 (6.4)	3.1 (3.0)
Completeness (%)	99.8 (99.5)	92.1 (90.2)
aRmerge	0.069 (0.328)	0.060 (0.263)
I/σ(I)	35.6 (8.1)	22.8 (7.0)
Refinement
Resolution(Å)	2.15	2.05
No. reflections	13,546	14,812
bRwork/cRfree	0.210/0.253	0.184/0.223
No. of non-H atoms
Protein	1498	1,419
Mean B-factor (Å2)	31.5	28.0
Ramachandran statistics (%)
Most favored	97.2	98.3
Allowed	2.8	1.7
Outliers	0.0	0.0
R.m.s.deviations
Bond lengths (Å)	0.010	0.008
Bond angles (°)	1.089	1.086

Values in parentheses are for highest-resolution shell.

^a$R_{\text{merge}}={\Sigma }_{\text{hkl}}{\Sigma }_{\text{i}}\left|\text{I}{\left(\text{hkl}\right)}_{\text{i}}-<\text{I}\left(\text{hkl}\right)>\right|/{\Sigma }_{\text{hkl}}{\Sigma }_{\text{i}}I{\left(\text{hkl}\right)}_{\text{i}},$

^b$R_{\mathit{work}}={\Sigma }_{\text{hkl}}\left|\text{Fo}\left(\text{hkl}\right)-\text{Fc}\left(\text{hkl}\right)\right|/{\Sigma }_{\text{hkl}}\text{Fo}\left(\text{hkl}\right).$

^cR_free was calculated for a test set of reflections (5%) omitted from the refinement.