Table 1 Data collection and refinement statistics.

Crystal data

   a (Å)

69.36

69.12

68.00

   b (Å)

121.65

121.19

120.10

   c (Å)

80.00

80.33

79.28

   β (°)

92.31

92.21

92.08

   Vm (ų/Da)

2.33

2.28

2.19

   Solvent content (%)

47

46

44

Data collection

   Resolution range (Å)

50.0 - 2.2

50.0 - 2.0

20.0 - 2.0

   High resolution shell (Å)

2.28–2.2

2.07 - 2.0

2.07-2.0

   Reflections

68,051

87,612

84,846

   Completeness (%)

98.8 (97.5)*

98.3 (90.4)

99.7 (99.3)

   Rsym

0.071 (0.182)

0.068 (0.365)

0.087 (0.309)

   Overall I/σ

9.6

8.9

11.9

Refinement

   R value

0.203 (0.221)

0.205 (0.240)

0.178 (0.196)

   Free R value

0.245 (0.273)

0.238 (0.266)

0.210 (0.254)

   Number of protein atoms

9728

10084

10077

   Number of hetero atoms

0

176

230

   Number of water molecules

405

419

723

   Estimated coordinate error

0.25

0.23

0.20

   Ramachandran plot (%) (core, allowed, generously allowed, disallowed)

87.6, 11.7, 0.3, 0.4

87.8, 11.6, 0.3, 0.3

89.9, 9.7, 0.1, 0.3

Deviations from ideality

   Bond lengths (Å)

0.006

0.006

0.006

   Bond angles (°)

1.3

1.3

1.0

   Dihedral angles (°)

24.3

23.8

26.8

   Improper angles (°)

0.71

0.74

2.41

B-factors (Å ² )

   All atoms

34.3

32.3

21.9

   Protein atoms

34.2

32.1

21.4

   NAD

N/A

37.9

16.6

   D-G3H

N/A

N/A

36.4

   Water molecules

36.8

34.5

29.7