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