Table 1 X-ray data collection and refinement statistics for D2HDH structures

PDB code

9ibe

8qzb

5mh5

5mha

8qza

5mh6

Space group

P1

P1

P2₁

P2₁

P2₁

P1

a(Å)

66.63

66.18

62.53

62.54

62.35

66.46

b(Å)

75.34

74.78

87.40

76.30

75.99

75.01

c(Å)

78.23

78.17

66.10

66.99

74.59

77.55

α(°)

108.8

109.1

90.0

90.0

90.0

109.1

β(°)

108.0

107.9

96.34

97.04

93.99

107.6

γ(°)

95.5

95.6

90.0

90.0

90.0

95.9

Subunits per asymmetric unit

4

4

2

2

2

4

Resolution (Å)^a

52.28–1.26

(1.28–1.26)

46.6–1.16 (1.18–1.16)

52.51–1.4

(1.42–1.4)

38.15–1.57

(1.61–1.57)

29.4–2.25 (2.33–2.25)

46.54–1.35

(1.37–1.35)

Total reflections^a

1,253,021 (60,722)

1,542,061 (62,913)

1,021,332 (50,216)

174,757

(12,974)

223,285 (6387)

577,246 (28,535)

Unique reflections^a

332,819 (16,111)

427,918 (18,892)

132,820

(6288)

81,835

(5989)

32,656

(2669)

268,611 (13,112)

R_pim^a

0.059 (0.99)

0.042 (0.50)

0.036 (0.38)

0.039 (0.40)

0.041 (0.42)

0.061 (0.46)

Mean I/σ(I)^a

12.0 (0.8)

17.1 (1.3)

15.4 (2.4)

13.6 (2.2)

11.9 (1.7)

23.6 (2.1)

Completeness (%)^a

92.2 (89.4)

93.9 (83.7)

95.5 (91.5)

94.8 (93.7)

98.8 (88.0)

93.0 (91.7)

Multiplicity^a

3.8 (3.8)

3.6 (3.3)

7.7 (8.0)

2.1 (2.2)

6.8 (5.1)

2.1 (2.2)

CC1/2^a

0.99 (0.33)

0.94 (0.56)

#

#

0.99 (0.79)

#

Refinement

Protein

9546

9590

4784

4726

4702

9534

Ligands/counter ions

269

267

145

159

7

342

Water

1575

1622

676

451

70

1768

R_work/R_free

0.15/0.19

0.135/0.165

0.14/0.17

0.17/0.22

0.19/0.25

0.12/0.16

Main chain/side chain

15.6/18.8

14.2/18.2

16.3/23.4

25.7/36.9

65.1/70.7

13.5/21.2

Ligands/counter ions

14.7

14.7

17.8

31.5

52.6

19.6

Water

28.0

30.5

27.7

32.7

44.1

33.1

Rmsd bond length (Å) / angle (°)

0.010/1.8

0.011/1.7

0.01/1.59

0.013/1.67

0.012/1.94

0.012/1.42