Table 2 X-ray data collection and refinement statistics for AhlC structures

Beamline

I04

I04

I03

I04

Wavelength (Å)

0.9763

0.9763

0.9763

0.97951

Space group

P6₅22

P6₅22

P2₁

P6₁22

a, b, c (Å) =

134.6, 134.6, 145.3

134.7, 134.7, 145.3

65.1, 61.7, 130.0

88.5, 88.5, 291.0

α, β, γ (^o) =

90, 90, 120

90, 90, 120

90, 92, 90

90, 90, 120

Molecules per asymmetric unit

2

2

4

2

Resolution (Å)^a

2.81–29.54

(2.81–2.88)

2.35–58.33

(2.35–2.41)

2.62–46.74

(2.62–2.69)

1.92–76.68

(1.92–1.95)

Total reflections^a

751,732

(51,617)

1,293,084

(97,395)

105,013

(7858)

988,355

(22,848)

Unique reflections^a

19,468

(1369)

32,942

(2392)

31,150

(2309)

52,765

(2550)

R _merge ^a,b

0.129

(1.013)

0.138

(3.967)

0.074

(0.710)

0.084

(2.073)

R _pim ^a,c

0.029

(0.230)

0.023

(0.639)

0.058

(0.509)

0.019

(0.710)

Mean I/σ(I)^a

28.1 (4.8)

19.8 (1.4)

11.0 (1.8)

16.1 (0.9)

Completeness (%)^a

99.8 (98.1)

99.8 (99.8)

99.7 (100)

100 (100)

Multiplicity^a

38.6 (37.7)

39.3 (40.7)

3.4 (3.4)

18.7 (9.0)

Mid-slope

1.36

dF/F

0.059

No. of non-H atoms

3866

6152

4108

R_work/R_free

0.22/0.27

0.27/0.33

0.23/0.28

Average B factors (Ų)

68

58

51

Bond length rmsd (Å)

0.012

0.011

0.0092

Bond angle rmsd (°)

1.50

1.48

1.61

Ramachandran favoured/allowed (%)

96.4/100

93.7/100

99.0/100