Table 1 Statistics on data collection and refinement for X-ray analysis. aWT: wild type HadD AJ1; bE-P: the complex of WT with L-lactate.

From: Insights into the molecular mechanism of dehalogenation catalyzed by D-2-haloacid dehalogenase from crystal structures

Date set

WTa

E-Pb

PDB ID

5H00

5GZY

Space group

P212121

P21

Unit cell

a = 95.7 Å, b = 109.4 Å, c = 138.7 Å;

a = 72.9 Å, b = 95.1 Å, c = 109.1 Å;

α = β = γ = 90°

α = γ = 90°, β = 98.1°

Wavelength (Å)

0.9777

0.9777

Resolution (Å)

45.24–2.64 (2.74–2.64)

47.57–2.18 (2.26–2.18)

Unique reflections

42453 (4042)

76730 (7281)

Multiplicity

8.4 (8.6)

6.7 (5.9)

Completeness (%)

97.8 (94.6)

99.4 (94.7)

Mean I/sigma (I)

9.73 (3.09)

9.78 (3.72)

R-merge (%)

14.3 (53.1)

13.9 (37.0)

R-meas (%)

15.2

15.1

Phasing and refinement

Resolution (Å)

45.24–2.64 (2.70–2.64)

47.57–2.18 (2.21–2.18)

Number of reflections

1158

1168

Rwork/Rfree (%)

19.3/25.1 (22.2/30.5)

15.8/19.7 (18.1/25.2)

Number of non-hydrogen atoms

9561

10832

Residues

Macromolecules

9218

9304

ligands

0

24

Water

343

1504

RMSD bond (Å)

0.01

0.008

RMSD angle (°)

1.17

1.03

RMSD chiral (Å)

0.052

0.040

Ramachandran plot (%)

Favored (%)

96.78

98.71

Allowed (%)

3.04

1.29

Outliers (%)

0.17

0

Average B-factor (Å2)

28.5

15

Macromolecules

28.5

13.6

Ligands

0

13.5

Solvent

28

23.8

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