Table 1 Crystallographic data collection and refinement statistics

Data collection

Wavelength

0.9801

0.9801

Resolution range (Å)

29.65–1.56 (1.616–1.56)

48.75–2.84 (2.94–2.84)

Space group

P 21 21 2

P 21 21 2

Unit cell (Å,º)

105.2, 35.9, 48.3, 90, 90, 90

105.7, 36.1, 48.7, 90, 90,90

Total reflections

187,439 (17,857)

44,904 (4368)

Unique reflections

26,596 (2559)

4766 (450)

Multiplicity

7.0 (7.1)

9.1 (8.7)

Completeness (%)

99 (97)

100 (100)

Mean I/σ(I)

13.91 (1.89)

12.96 (3.73)

Wilson B-factor

16.52

35.89

R-merge

0.099 (0.901)

0.252 (0.884)

R-means^a

0.108 (0.972)

0.266 (0.930)

CC_1/2 ^b

0.998 (0.607)

0.989 (0.706)

CC*^c

0.999 (0.869)

0.997 (0.930)

Refinement

Reflections used in refinement

26,593 (2559)

4760 (449)

Reflections used for R_free

1338 (115)

239 (23)

R_work

0.186 (0.340)

0.209 (0.329)

R_free

0.234 (0.345)

0.227 (0.441)

CC_work

0.968 (0.609)

0.938 (0.725)

CC_free

0.941 (0.707)

0.922 (0.660)

Number of non-H atoms

1722

1547

 Macromolecules

1535

1473

 Ligands

21

53

Protein residues

189

189

RMS(bonds) (Å)

0.007

0.005

RMS(angles) (º)

1.12

0.93

Ramachandran favored (%)

95.5

95.2

Ramachandran allowed (%)

4.0

4.8

Ramachandran outliers (%)

0.5

0.5

Rotamer outliers (%)

0.6

0.0

Clashscore

2.00

7.48

Average B-factor (Ų)

24.35

38.35

 Macromolecules

22.52

37.19

 Ligands

84.39

72.53

 Solvent

33.65

33.40