Table 2 Crystal parameters, data collection statistics and refinement statistics of LmTXNPx

From: Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking

Space group

C2221

Cell dimensions

 

a(Å)

111.811

b(Å)

226.203

c(Å)

91.719

Data reduction

 

Unique reflections

49113(7500)

Resolution shells (Å)

2.34–50 (2.34–2.48)

Completness

98.9% (94.7%)

Rmerge

0.162(1.07)

I/σ(I)

10.26(1.65)

redundancy

5.48(5.48)

CC(1/2)

99.3(71.2)

Refinement

 

Rvalue (%)

19.6(22.10)

Rfree (%)

24.7(27.6)

Rms bond lengths(Å)

0.015

Rms bond angle (°)

1.53

Ramachandran Plot analysis

 

Residues in the most favored region (%)

97

Residues in allowed region (%)

3