Table 3 Crystallographic data and model refinement statistics.

Wavelength (Å)

1.214580

0.9785

0.9785

Space group

P2₁2₁2₁

P6₄22

P6₄22

a, b, c (Å)

68.1, 86.0, 88.9

86.7, 86.7, 257.3

85.9, 85.9, 204.4

α, β, γ (°)

90, 90, 90

90, 90, 120

90, 90, 120

Resolution range (Å)^a

45.8–1.8 (1.9–1.8)

48.8–2.75 (2.92–2.75)

42.9–1.9 (2.0–1.9)

Rmerge (%)^a

10.3 (81.2)

19.6 (127)

9.0 (92.8)

<I>/<σI>^a

15 (2.7)

13.2 (2.0)

19.9 (2.9)

Completeness (%)^a

100 (100)

99.9 (99.8)

99.7 (98.2)

Redundancy^a

7.4 (7.3)

12.4 (12.1)

9.5 (9.4)

Resolution range (Å)

44.6–1.8

48.8–2.75

42.9–1.9

No. of unique reflections

49023

28132

66445

R work (%)

14.6

18.7

15.8

R free (%)

18.3

22.1

17.2

   Protein

4348

2174

2174

   Ligands

26

48

78

   Water

502

58

271

   Bond lengths (Å)

0.005

0.004

0.005

   Bond angles (°)

0.8

0.98

0.8

   Protein

21.6

54.2

32.3

   Ligands

46.8

72.2

62.9

   Water

30.3

42.8

42.7

   Favoured region (%)

98.4

97.9

97.6

   Allowed regions (%)

1.0

1.4

1.7

   Outlier regions (%)

0.5

0.7

0.7