Table 1 Data collection and refinement statistics (molecular replacement)

Space group

P 2₁3

P 2₁2₁2

P 4₃32

 a, b, c (Å)

86.01, 86.01, 86.01

102.16, 102.44, 77.01

145.18, 145.18, 145.18

 α, β, γ (°)

90.0, 90.0, 90.0

90.0, 90.0, 90.0

90.0, 90.0, 90.0

Resolution (Å)

0.97–60.82 (0.97–1.00)

1.49–61.56 (1.49–1.53)

2.91–83.82 (2.91–2.99)

R_sym or R_merge

0.043 (0.745)

0.134 (1.838)

0.125 (302.6)

I/σI

27.3 (0.7)

7.1 (0.7)

22.2 (1.7)

Completeness (%)

94.9 (43.9)

99.8 (99.9)

100.0 (100)

Redundancy

16.7 (1.6)

6.6 (6.3)

41.2 (41.4)

Resolution (Å)

0.97–60.82

1.49–61.56

2.91–83.82

No. reflections

112,612

125,479

11,371

R_work/R_free

18.2/19.5

21.1/23.3

20.1/29.1

No. atoms

1811

4825

3117

  Protein

1579

4395

3091

  Ligand/ion

8

21

20

  Water

224

409

6

B-factors

16.0

34.0

87.0

  Protein

15.8

33.6

94.2

  Ligand/ion

29.3

35.7

129.5

  Water

23.9

42.9

61.0

  Bond lengths (Å)

0.025

0.011

0.019

  Bond angles (°)

2.339

1.534

2.293