Table 1 Statistics of X-ray diffraction and structure refinement

Space group

P2₁2₁2₁

Cell dimensions

 a, b, c (Å)

127.7, 130.7, 141.4

 α, β, γ (°)

90, 90, 90

Resolution (Å)

50–2.85 (2.95–2.85)^a

R_merge (%)

20.8 (303.1)^a

I / σI

9.4 (0.7)^a

CC_1/2

0.994 (0.527)^a

Completeness (%)

100 (100)^a

Redundancy

13.4 (13.6)^a

Resolution (Å)

35.3–2.85 (2.90–2.85)^a

No. reflections

55,644

R_work / R_free

21.3 (35.0)^a/27.0 (39.4)^a

 Protein

12779

 Ligand

28

 Water

5

 Protein

86.8

 Ligand/ion

171.9

 Water

17.1

 Bond lengths (Å)

0.003

 Bond angles (°)

0.6