Table 2 Crystallographic statistics. Data collection, processing, and refinement statistics for the crystal structure deposited as PDB entry 9C0W. Values in brackets are for the highest resolution shell.

From: Isolation, identification, and characterisation of the malachite green detoxifying bacterial strain Bacillus pacificus ROC1 and the azoreductase AzrC

 

AzrC-MG

PDB code

9C0W

Data collection

 

Temperature (K)

100

Diffraction source

MX2, Australian Synchrotron

Wavelength (Ã…)

0.954

Detector

Dectris Eiger X 16 M

Detector distance (mm)

200

Rotation range per image (°)

0.1

Total rotation range (°)

360

Data processing

 

Space group

P 21 21 21

a, b, c (Ã…)

47.13, 74.16, 135.54

α, β, γ (°)

90.0, 90.0, 90.0

Mosaicity (°)

0.35

Resolution range (Ã…)

39.78–2.35 (2.43–2.35)

Unique reflections

20,498 (1,960)

Completeness (%)

99.9 (100.0)

Multiplicity

12.2 (12.7)

I/σ(I)

9.2 (2.4)

CC1/2

0.992 (0.937)

Rpim

0.088 (0.476)

Rmerge

0.290 (1.643)

Wilson B factor (Ã…2)

38.8

Refinement

 

Resolution range (Ã…)

39.78–2.35 (2.47–2.35)

Reflections, working set

20,237 (2,854)

Reflections, test set

1,040 (137)

Rwork

0.225 (0.304)

Rfree

0.284 (0.394)

No. of atoms

 

Total

3611

Protein

3351

Ligand

87

Water

173

R.m.s deviations

 

Bond lengths (Å)

0.001

Angles (°)

0.35

Average B factors (Ã…2)

 

Overall

58.89

Protein

59.39

Ramachandran plot

 

Favoured (%)

96.06

Allowed (%)

3.94

Outliers (%)

0.00

Rotamer outliers (%)

0.00

Clashscore

2.96

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