Table 1 Data collection and structure refinement.

Data collection

Diffraction source

BL19U1, SSRF

BL19U1, SSRF

Detector

Pilatus 6 M

Pilatus 6 M

Wavelength (Å)

0.9785

0.9785

Space group

C222₁

P3₂21

Cell dimensions

  a, b, c (Å)

65.62, 86.83, 293.28

87.00, 87.00, 216.50

  α, β, γ (°)

90, 90, 90

90, 90, 120

Resolution (Å)

50.00-2.40 (2.49-2.40)*

50.00-3.20 (3.31-3.20)

R_merge

0.149 (1.110)

0.118 (1.709)

I/σI

16.0 (2.2)

30.9 (2.2)

CC_1/2

0.994 (0.656)

0.995 (0.773)

Completeness (%)

99.7 (99.7)

100.0 (100.0)

Redundancy

10.6 (10.9)

18.9 (19.9)

Total reflections

354,424

309,722

Unique reflections

33,331

16,375

Refinement

Resolution (Å)

36.68-2.40

36.08-3.20

R_work/R_free

0.183/0.230

0.218/0.265

No. of reflections used

33,239

16,241

No. of atoms

  Protein

4877

4786

  Ligands

27

14

  Water

317

Average B-factor (Ų)

  Protein

47.1

92.3

  Ligands

78.5

105.9

  Water

45.0

R.m.s. deviations

  Bond lengths (Å)

0.004

0.004

  Bond angles (°)

0.676

0.659

Ramachandran plot

  Favored (%)

95.7

92.7

  Allowed (%)

4.3

7.3

  Outliers (%)

0

0