Table 1 Data collection and refinement statistics.

Data collection statistics

Space group

P4₃2₁2

P4₃2₁2

Unit-cell parameters

 a, b, c (Å)

42.37, 42.37, 176.2

42.25, 42.25, 176.0

 α, β, γ (°)

90.00, 90.00, 90.00

90.00, 90.00, 90.00

Wavelength (Å)

0.97941

0.97941

Resolution (Å)

50.0–2.00 (2.03–2.00)

50.00–1.80 (1.83–1.80)

Number of observations

153,177

111,246

Unique reflections

11,730

15,404

Data completeness (%)

99.9 (100)

97.8 (99.9)

Redundancy

13.1 (13.6)

7.2 (7.9)

Average I/σ(I)

23.21 (9.60)

20.02 (5.98)

R_merge (%)^a

11.1 (40.1)

7.5 (35.2)

Refinement statistics

Resolution (Å)

20.0–2.00

20.0–1.80

R_work/R_free (%)

20.18/22.78

19.43/24.26

No. of non-H atoms

1484

1513

 Protein

1354

1354

 Ligands

1 (Zn²⁺)

10 (Zn²⁺, Niacin)

 Water

129

149

rmsd bonds (Å)

0.003

0.003

rmsd angles (°)

0.513

0.592

Average B-factor

34.68

33.64

 Protein

34.41

32.58

 Ligands

43.95

33.59

 Water

37.47

43.34

Ramachandran plot (%)

 Favored

98.47

98.84

 Allowed

1.74

1.16

 Outliers

0

0