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. 2019 Jan 4;93(2):e01581-18. doi: 10.1128/JVI.01581-18

TABLE 2.

Data collection and refinement statistics for the human norovirus P domain and bile acid complex structuresa

Parameter Value for binding ofb:
GII.1 and GCDCA (PDB accession no. 6GVZ) GII.1 and TCDCA (PDB accession no. 6GW0) GII.10 and GCDCA (PDB accession no. 6GW1) GII.10 and TCDCA (PDB accession no. 6GW2) GII.19 and GCDCA (PDB accession no. 6GW4)
Data collection
    Space group C2221 C2221 P21212 P21221 P6522
    Cell dimensions
        a, b, c (Å) 74.98, 99.39, 79.28 74.45, 99.20, 79.24 107.85, 79.67, 87.69 79.83, 87.91, 108.34 81.24, 81.24, 223.91
        α, β, γ (°) 90, 90, 90 90, 90, 90 90, 90, 90 90, 90, 90 90, 90, 120
    Resolution range (Å) 59.86–1.54 (1.59–1.54) 59.55–1.40 (1.45–1.40) 45.93–1.90 (1.97–1.90) 46.12–2.05 (2.12–2.05) 43.81–2.30 (2.38–2.30)
    Rmerge 5.72 (66.74) 3.74 (46.68) 6.66 (65.55) 9.80 (64.77) 16.72 (78.09)
    I/σI 27.70 (3.57) 41.85 (4.93) 16.89 (2.49) 11.02 (2.26) 13.61 (3.50)
    Completeness (%) 99.36 (94.22) 99.74 (98.34) 99.38 (96.40) 99.65 (97.33) 99.84 (98.90)
    Redundancy 13.7 (13.3) 13.2 (9.5) 6.4 (6.2) 6.3 (6.3) 18.5 (19.0)
Refinement
    Resolution range (Å) 33.89–1.54 32.99–1.40 45.93–1.90 46.12–2.05 40.62–2.30
    No. of reflections 44,174 57,927 60,113 48,564 20,419
    Rwork/Rfree 16.79/18.90 14.80/16.70 16.54/19.00 16.95/20.63 17.50/21.37
    No. of atoms 2,651 2,714 5,158 5,055 2,474
        Protein 2,350 2,370 4,756 4,694 2,328
        Ligand/ion 32 34 58 88 48
        Water 269 310 344 273 98
    Avg B factors (Å2)
        Protein 19.58 15.74 33.59 42.29 38.49
        Ligand/ion 18.41 22.32 33.65 54.07 55.51
        Water 25.79 24.34 37.23 41.39 38.02
    RMSD
        Bond lengths (Å) 0.007 0.008 0.005 0.006 0.004
        Bond angles (°) 1.210 1.270 0.750 1.090 1.060
a

Each data set was collected from a single crystal. RMSD, root mean square deviation.

b

Values in parentheses are for the highest-resolution shell.