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. 2017 Feb 7;292(13):5593–5607. doi: 10.1074/jbc.M116.772848

TABLE 2.

Crystallography data collection and refinement statistics

Values in parentheses are for the highest resolution shell.

LpdG LpdG with NAD+ LpdG with NADH
Data collection
    Space group P21 P21 P21
    Unit cell
        a, b, c (Å) 65.32, 116.28, 136.59 65.61, 116.69, 136.86 65.51, 117.83, 139.73
        α, β, γ (°) 90, 94.735, 90 90, 94.871, 90 90, 94.302, 90
    Resolution range (Å) 37.52–1.35 (1.398–1.35) 38.90–1.45 (1.502–1.45) 34.93–1.79 (1.854–1.79)
    Unique reflections 443,431 (44,051) 361,916 (36,058) 198,611 (19,792)
    Rpim (%) 1.72 (48.7) 1.91 (48.0) 2.39 (39.11)
    〈I/σ(I)〉 19.81 (1.40) 21.06 (1.53) 18.36 (2.65)
    Completeness (%) 99.88 (99.46) 99.98 (99.98) 99.98 (99.98)
    Multiplicity 13.6 (13.4) 13.6 (13.0) 13.5 (13.8)
    Wilson B-factor (Å2) 17.93 19.42 28.19

Refinement
    Resolution range (Å) 37.52–1.35 38.9–1.45 34.93–1.79
    Rwork/Rfreea 0.1325/0.1565 0.1521/0.1736 0.1667/0.1785
    No. of non-H atoms
        Protein 13,905 13,863 13,661
        Water 2,383 2105 1228
        DMSO 156 128 80
    Root mean square deviation
        Bond lengths (Å) 0.012 0.004 0.004
        Bond angles (°) 1.21 0.768 0.745
    Average B-factors (Å2)
        Protein 24.37 24.88 40.01
        Water 40.72 37.43 43.78
        Ligandb 27.31 28.39 43.58
    Ramachandran (%)
        Favored 97.51 97.14 96.55
        Allowed 2.49 2.86 3.45
        Outliers 0 0 0
    PDB accession code 5U8U 5U8V 5U8W

a A total of 1.18% of reflections were excluded from refinement for cross-validation.

b Data includes DMSO.