Table 1 Data collection and refinement statistics

Data sets

PDB ID

4H5C

4H5D

4H5E

Ligands

YS0470, Pi

YS0470, PPi

YS0470, IPP

Data collection

Space group

P 4₁2₁2

P 4₁2₁2

P 4₁2₁2

Unit cell dimension (Å)

a = b = 110.98, c = 66.79

a = b = 111.53, c = 66.24

a = b = 111.24, c = 65.65

Resolution range (Å)

50.0-2.02 (2.05-2.02)

50.0-2.02 (2.05-2.02)

50.0-2.05 (2.09-2.05)

Redundancy

26.4 (24.1)

28.2 (27.9)

27.3 (26.2)

Completeness (%)

99.9 (100)

100 (100)

100 (100)

I/σ(I)

36.9 (5.7)

59.9 (7.7)

47.7 (6.9)

R _merge

0.061 (0.475)

0.043 (0.418)

0.043 (0.369)

Refinement

No. reflections

26,374

26,414

24,849

R_work/R_free

0.180/0.213

0.180/0.203

0.186/0.233

No. protein atoms

2,705

2,748

2,743

No. ligand atoms

31

35

40

No. ion atoms

3

3

3

No. solvent atoms

132

136

108

R.m.s. deviations

Bond length (Å)

0.018

0.019

0.020

Bond angle (°)

1.8

1.9

2.0