Figure 6个  Table 1个
    • 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.
      aRmerge ∑hkl∑i|I(hkl)i- < I(hkl)>|/∑hkl∑iI(hkl)i,
      bRwork=∑hkl|Fo(hkl)-Fc(hkl)|/∑hklFo(hkl).
      cRfree was calculated for a test set of reflections (5%) omitted from the refinement.

      Table 1.  Data collection and refinement statistics.