Table 1.

Data collection and refinement statistics

ParameterValue
CVA16 3CEV71-C147A 3CCVA16-C147A 3C + FAGLRQAVTQCVA16 3C + rupintrivirEV71 3C + rupintrivir
Data collection
    Space groupP43R3P43P43P1
    Cell dimensions
        a, b, c (Å)40.6, 40.6, 99.374.3, 74.3, 102.662.5, 62.5, 110.140.4, 40.4, 98.741.3, 82.2, 98.0
        α, β, γ (°)90.0, 90.0, 90.090.0, 90.0, 120.090.0, 90.0, 90.090.0, 90.0, 90.089.96, 89.99, 90.13
    Wavelength (Å)1.54181.54181.54181.54181.0000
    Resolution (Å)a50.0–2.2 (2.28–2.20)50.0–2.1 (2.18–2.10)50.0–2.4 (2.49–2.40)50.0–1.8 (1.86–1.80)50.0–1.7 (1.76–1.70)
    Rsys or Rmergea,b0.073 (0.510)0.087 (0.477)0.157 (0.576)0.073 (0.416)0.052 (0.312)
    IIa21.07 (2.36)17.87 (2.18)20.16 (5.07)20.50 (2.93)20.64 (3.18)
    Completeness (%)a99.7 (99.0)98.6 (92.7)99.9 (100)96.0 (86.5)96.8 (95.6)
    Redundancya4.5 (3.7)4.7 (3.5)13.7 (13.9)5.2 (4.3)3.0 (2.8)
    Total no. of reflections37,06457,833124,52774,110403,163
    No. of unique reflections8,19912,2389,10614,147136,411
Refinement
    Resolution (Å)17.3–2.217.6–2.127.5–2.428.6–1.834.5–1.7
    Rwork/Rfreec0.192/0.2260.207/0.2380.195/0.2410.179/0.2180.205/0.222
    No. of atoms
        Protein1,3871,4451,3871,39411,128
        Ligand/ion6144344
        Water75104111179919
    B factors
        Protein38.942.426.127.930.7
        Ligand/ion33.126.626.3
        Water37.542.128.538.026.6
    RMSD
        Bond length (Å)0.0140.0060.0080.0040.008
        Angle (°)1.3580.9030.7580.8691.060
    Ramachandran plotd
        Most favored region84.8%84.1%86.684.8%85.3%
        Additionally allowed region14.6%14.6%12.713.9%13.2%
        Generously allowed region0.7%1.3%0.61.3%1.5%
        Disallowed region00000
PDB accession code3SJ83SJK3SJ93SJI3SJO
  • a Values for the outermost resolution shell are given in parentheses.

  • b Rmerge = ΣiΣhkl | Ii − <I> |/ΣiΣhklIi, where Ii is the observed intensity and <I> is the average intensity from multiple measurements.

  • c Rwork = Σ | | Fo | − | Fc | |/Σ | Fo |, where Fo and Fc are the structure-factor amplitudes from the data and the model, respectively. Rfree is the R factor for a subset (5%) of reflections that was selected prior to refinement calculations and was not included in the refinement.

  • d Ramachandran plots were generated by using the program PROCHECK.