Table 2 Crystallographic analysis statistics of the TcSpdSyn-compound 1 complex.

From: In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease

Data Collection

 

Refinement

 

space group

P1

no. of reflections

115798

a, b, c (Å)

44.48, 68.16, 94.46

R work/R free

0.188/0.232

α, β, γ (deg)

87.91, 87.18, 80.27

no. of atoms (protein)

9224

resolution (Å)

50.00–1.58 (1.61–1.58)

no. of atoms (water)

583

R merge

0.055 (0.073)

r.m.s. deviations

 

I/σI

33.2 (18.0)

bond lengths (Å)

0.023

completeness (%)

81.5 (91.5)

bond angles (deg)

2.403

redundancy

1.9 (1.7)

PDB code

5B1S

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