Table 1 X-ray data collection and refinement statistics

Inhibitor code

B23

B21

A04

A05

B18

PDB code

2Q92

2Q93

2Q94

2Q95

2Q96

Cell Parameters

Space group

P 2₁

P 2₁

P 2₁

P 2₁

P 2₁

a (Å)

38.1

39.1

38.2

38.8

39.3

b (Å)

61.0

62.3

60.6

62.4

62.0

c (Å)

50.7

52.4

50.6

52.4

52.4

β (deg)

104.9

108.8

104.8

108.4

108.8

X-ray Data Collection

Resolution range (Å)

   Overall

30-1.9

20-1.6

20-1.6

24-1.7

20-1.6

   Outer shell

2.0-1.9

1.7-1.6

1.7-1.6

1.8-1.7

1.7-1.6

Collected reflections

63,846

108,452

100,161

93,908

112,816

Unique reflections

17,799

29,294

27,719

26,219

31,502

Completeness (%) ^a

100 (100)

93 (89)

99 (98)

100 (100)

100 (100)

I/σ (I)^a

18.1 (4.7)

23.6 (11.1)

20.8 (2.5)

17.3 (2.8)

23.5 (7.2)

R_merge (%) ^a

5.4 (22.1)

3.0 (9.9)

4.4 (36.3)

5.5 (38.9)

3.8 (13.8)

Refinement Statistics

R (%)

20.3

22.6

21.3

21.4

21.1

R_free (%)

23.8

25.1

23.8

23.9

23.5

RMSD bonds (Å)

0.006

0.005

0.005

0.005

0.004

RMSD angles (deg)

1.32

1.32

1.32

1.33

1.30

No. of solvent molecules

133

224

194

195

234

<B> enzyme (Å ²)

21.4

11.3

20.9

19.0

11.8

<B> inhibitor (Å ²)

25.8

13.3

18.4

16.3

12.1

<B> water (Å ²)

27.0

18.6

28.9

25.8

18.8