TABLE 2.
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.