Table 1 Diffraction data collection and refinement statistics

Data collection

Wavelength (Å)

1.0000

0.9789

1.0000

1.0000

Space group

P2₁2₁2₁

P6₁22

P6₅22

P6₅

Cell dimensions

  a, b, c (Å)

31.70, 110.63, 110.51

74.41, 74.41, 280.60

46.72, 46.72, 279.02

125.68, 125.68, 124.49

 α, β, γ, (°)

90, 90, 90

90, 90, 120

90, 90, 120

90, 90, 120

Resolution (Å)

49.48–1.68 (1.77–1.68)^a

64.44–3.07 (3.15–3.07)

46.50–1.88 (1.98–1.88)

49.91–2.20 (2.32–2.20)

R _sym

0.053 (0.895)

0.103 (2.22)

0.106 (0.872)

0.105 (0.983)

CC_1/2 ^b

99.9 (50.0)

99.8 (56.0)

99.9 (88.1)

99.9 (82.9)

I/σI

14.2 (1.4)

13.7 (1.0)

20.6 (3.5)

17.7 (3.2)

Completeness (%)

94.1 (88.8)

92.9 (91.2)

100.0 (100.0)

100.0 (100.0)

Multiplicity

4.7 (3.0)

8.3 (7.7)

13.4 (13.9)

11.5 (11.5)

Refinement

Resolution (Å)

49.48–1.68

64.44–3.07

46.50–1.88

49.91–2.20

No. reflections (total/free)

42769/2118

8759/805

15842/794

56603/2862

R _work/R _free

0.177/0.214

0.241/0.297

0.188/0.236

0.163/0.205

No. atoms

 Protein

2870

2650

1332

6970

 Ligand/ion

18

0

0

46

 Water

347

10

186

418

B-factors

 Protein

29.2

92.3

28.4

42.2

 Ligand/ion

30.2

26.3

 Water

36.8

42.6

34.5

42.3

 Wilson B

33.8

113.7

30.1

63.0

R.m.s. deviations

 Bond lengths (Å)

0.009

0.008

0.010

0.008

 Bond angles (°)

1.347

1.060

1.331

1.220

Ramachandran distribution (%)^c

 Favored

97.4

92.2

100.0

98.2

 Outliers

0.0

0.0

0.0

0.2