Table 2 X-ray diffraction data and refinement statistics.

From: Structure–function characterization of an aldo–keto reductase involved in detoxification of the mycotoxin, deoxynivalenol

Data collection

Space group

P4 21 2

Cell dimensions

 a, b, c (Å)

159.45, 159.45, 163.90

 α, β, γ (°)

90.00, 90.00, 90.00

Resolution (Å)

46.45–2.5 (2.589–2.5)*

Total reflections

1,202,979 (120,250)

No. of unique reflections

73,419 (7223)

Rmerge

0.2617 (2.503)

I/σI

11.52 (1.30)

Completeness (%)

99.81 (99.81)

Redundancy

16.4 (16.6)

Refinement

Resolution (Å)

No. reflections

73,312 (7214)

Rwork/Rfree

0.1847/0.2341

No. atoms

2038

 Protein

1275

 Ligand/ion

188

 Water

575

Wilson B-factors

47.35

B-factors

Protein

61.26

Ligand/ion

89.53

Water

53.87

R.m.s deviations

Bond lengths (Å)

0.002

Bond angles (°)

0.45

Ramachandran statistics

 Favored (%)

95.31

 Allowed (%)

3.97

 Outliers (%)

0.71

  1. *Highest resolution shell is shown in parentheses.
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