Table 1 Data collection and refinement statistics

Space group

C 1 2 1

I 1 2 1

I 1 2 1

I 1 2 1

  a, b, c (Å)

219.31, 84.60, 59.11

58.91, 84.87, 212.52

58.18, 85.05, 211.81

57.92, 85.71, 211.56

  a, b, γ (°)

90, 103.1, 90

90, 92.25, 90

90, 91.24, 90

90, 90.78, 90

Resolution (Å)

46.46–2.37 (2.46–2.37)

48.37–2.22 (2.29–2.22)

48.01–2.40 (2.40–2.31)

43.52–3.2 (3.314–3.2)

  R_merge

0.064 (0.226)

0.049 (0.747)

0.031 (0.377)

0.051 (0.368)

  I / sigma(I)

10.7 (0.7)

17.3 (2.2)

14.6 (2.3)

11.53 (2.3)

Completeness (%)

95.52 (99.7)

99.9 (99.9)

98.1 (100)

98.46 (97.3)

Redundancy

5.3

7.3

3.3

1.9

CC1/2

0.999 (0.979)

0.999 (0.850)

0.999 (0.886)

0.997 (0.815)

Resolution (Å)

2.37

2.22

2.31

3.20

No. reflections

40975 (3907)

51794 (4520)

44455 (4492)

16981 (1655)

  R_work / R_free (%)

19.2/24.4

20.8/26.1

21.0/25.1

20.1/27.7

  No. atoms

6523

6155

6114

6125

  Protein

6169

5979

5955

5993

  Ligand/ion

116

109

108

118

  Water

238

67

51

14

  B-factors

41.38

62.11

66.12

87.67

  Protein

40.94

62.05

65.58

87.41

  Ligand/ion

61.86

67.17

99.26

102.13

  Water

42.87

59.21

59.03

76.62

  Bond lengths (Å)

0.008

0.008

0.007

0.009

  Bond angles (°)

1.02

0.93

0.82

1.15

Favored (%)

98.8

98.0

98.3

87.9

Allowed (%)

1.2

2.0

1.7

10.8