Table 1 Data collection and refinement statistics

PDB ID

6HYL

6HYM

6HYN

6HYO

Resolution range

54.32–1.55 (1.61–1.55)

45.59–1.86 (1.92–1.86)

41.29–1.14 (1.18–1.14)

41.12–1.07 (1.10–1.07)

Space group

P2 ₁ 2 ₁ 2 ₁

P4 ₃

I23

I23

Unit cell

53.6 65.9 95.7 90 90 90

80.8 80.8 55.1 90 90 90

101.1 101.1 101.1 90 90 90

100.7 100.7 100.7 90 90 90

Total reflections

257,013 (24,635)

140,914 (13,154)

1,120,671 (76,985)

1,385,490 (108,563)

Unique reflections

49,150 (4840)

30,131 (3045)

62,488 (6252)

74,520 (7428)

Multiplicity

5.2 (5.1)

4.7 (4.3)

17.9 (12.3)

18.6 (14.6)

Completeness (%)

99.0 (95.7)

99.5 (97.7)

99.9 (99.9)

99.9 (100.0)

Mean I/sigma (I)

11.1 (1.2)

19.7 (1.3)

23.7 (1.0)

23.9 (1.6)

Wilson B-factor

24.3

41.5

15.7

14.0

R-merge

0.05 (0.97)

0.02 (0.78)

0.04 (1.82)

0.04 (1.65)

R-meas

0.06 (1.08)

0.02 (0.89)

0.04 (1.90)

0.05 (1.71)

R-pim

0.02 (0.47)

0.01 (0.42)

0.01 (0.54)

0.01 (0.44)

CC1/2

0.998 (0.69)

1 (0.65)

1 (0.55)

1 (0.62)

CC*

1 (0.90)

1 (0.88)

1 (0.84)

1 (0.87)

Reflections used in refinement

48,794 (4680)

30,008 (2978)

62,465 (6252)

74,519 (7428)

Reflections used for R-free

2397 (261)

1524 (192)

3077 (326)

3593 (400)

R-work

0.24 (0.50)

0.18 (0.37)

0.22 (0.39)

0.14 (0.23)

R-free

0.28 (0.57)

0.21 (0.40)

0.23 (0.41)

0.16 (0.24)

Number of non-hydrogen atoms

2443

2366

1390

1414

Macromolecules

2209

2146

1219

1191

Ligands

28

52

Solvent

234

192

171

171

Protein residues

260

264

132

131

RMS (bonds)

0.00

0.02

0.01

0.01

RMS (angles)

0.52

1.24

1.30

1.39

Ramachandran favored (%)

99.6

99.6

99.2

98.5

Ramachandran allowed (%)

0.4

0.4

0.8

1.5

Ramachandran outliers (%)

0

0

0

0

Average B-factor

41.4

53.0

27.5

20.8

Macromolecules

41.1

52.6

26.3

17.9

Ligands

63.3

39.7

Solvent

44.1

56.4

36.2

35.6