Table 1 X-ray crystallography data collection and statistics.

PDB code

7KOH

7KO9

7KOB

Wavelength (Å)

0.9537

0.9537

0.9537

Resolution range (Å)

50.83–2.98 (3.03–2.98)

39.42–2.43 (2.52–2.43)

36.67–2.08 (2.14–2.08)

Space group

P2₁2₁2₁

C2

P2₁22₁

Unit-cell parameters (Å, °)

97.55, 178.66, 246.23

90, 90, 90

129.28, 132.82, 47.25

90, 94.13, 90

32.78, 70.89, 171.42

90, 90, 90

Unique reflections^a

86,188 (4118)

28,776 (3008)

24,576 (1769)

Multiplicity^a

6.4 (6.4)

3.7 (3.8)

6.2 (5.9)

Completeness (%)^a

97.3 (92.2)

96.3 (96.1)

98.4 (94.4)

Mean I/σ(I)^a

4.6 (0.9)

9.9 (2.0)

8.3 (2.3)

R_meas

0.52 (2.79)

0.10 (0.81)

0.15 (0.83)

R_pim^a

0.19 (1.03)

0.05 (0.42)

0.06 (0.33)

CC_(1/2)^a

0.94 (0.3)

0.99 (0.7)

0.99 (0.7)

Reflections used in refinement

86,090 (8042)

28,758 (2858)

24,511 (2285)

Reflections used for R-free

4222 (387)

1325 (119)

1285 (132)

R-work/R-free^a

0.21(0.32)/0.25(0.36)

0.16(0.25)/0.21(0.28)

0.17(0.24)/0.20(0.26)

RMS (bonds)

0.01

0.007

0.007

RMS (angles)

1.19

0.93

0.85

Ramachandran favoured (%)

95.28

98.5

97.48

Ramachandran allowed (%)

4.62

1.5

2.52

Ramachandran outliers (%)

0.1

0

0

Rotamer outliers (%)

0.06

0

0

Clashcore (%)

8.25

5.39

4.78

Average B-factor (Ų)

45.88

50.1

26.71

Macromolecules

45.85

49.88

26.02

Ligands

58.28

65.04

63.36

Solvent

32.78

49.97

30.62

Number of TLS groups

17

4

5