Table 1 Data collection and refinement statistics

Crystal

+NAG (truncated K32-E218)

Apo (P73-E218)

+anhydro (R52-K217)

PDB CODE

4WJT

4WLI

4WLK

Data collection

Wavelength (Å)

0.9795

0.9200

0.9795

Space group

R3:H (146) (Hexagonal Cell)

C222₁ (20)

R3:H (146) (Hexagonal Cell)

Cell dimensions

  a, b, c (Å)

145.5, 145.5, 37.8

50.0, 117.3, 61.0

147.2, 147.2, 37.9

 α, β, γ (°)

90, 90, 120

90, 90, 90

90, 90, 120

Resolution (Å)^a

36.37–1.21 (1.23–1.21)

30.8–1.76 (1.79–1.76)

42.50–2.03 (2.08–2.03)

Total number of reflections ^a

290513 (14071)

132867 (7892)

74023 (5113)

Number of unique reflections ^a

89967 (4420)

18150 (1026)

19631 (1439)

R_merge ^a

0.043 (0.569)

0.098 (0.745)

0.122 (0.576)

R_meas ^a

0.060 (0.792)

0.114 (0.860)

0.162 (0.764)

R_pim ^a

0.041 (0.549)

0.057 (0.425)

0.106 (0.497)

CC (1/2) ^a

0.998 (0.607)

0.998 (0.771)

0.983 (0.620)

Solvent content (%)

45.7

53.3

44.0

Molecule/asymmetric unit

2

1

2

Wilson B-factor (Ų)

14.4

17.3

21.4

I/σI ^a

10.3 (2.4)

13 (2.5)

7.5 (2.2)

Completeness (%)^a

98.8 (97.2)

99.8 (99.6)

99.4 (98.7)

Redundancy ^a

3.2 (3.2)

7.3 (7.7)

3.8 (3.6)

Refinement

Resolution (Å)^a

36.39–1.21 (1.23–1.21)

30.798–1.76 (1.85–1.76)

42.51–2.03 (2.14–2.03)

Reflection, working

85213

18131

19628

Reflection, free

4468

927

968

R_work/R_free (%)

11.1/14.4

16.2/20.2

16.76/20.80

No of non-H atoms

2815

1264

2506

 Protein

A: 1185 B: 1185

1120

A: 1139 B: 1133

 Others

45 (NAG)

16 (EDO)

56 (1,6-anhydro-disaccharide)

13 (Polypropylene glycol)

16 (DMSO)

 Water

371

128

178

B factors (Ų)^b

24.0

26.6

32.4

 Protein

A: 21.7 B: 21.6

25.5

A: 33.1 B: 31.2

 Others

20.3 (NAG)

35.1 (EDO)

28.0 (1,6-anhydro-disaccharide)

44.5 (Polypropylene glycol)

64.6 (DMSO)

 Water

37.0

35.05

36.839

Rmsds

 Bond lengths (Å)

0.023

0.016

0.005

 Bond angles (°)

2.2

1.495

0.990

Ramachandran plot

 Favoured (%)

98.1

97.8

95.4

 Allowed (%)

1.8

2.4

4.6

 Outliers (%)

0

0

0