Table 3 Crystallography data collection and refinements statistics
From: A novel inhibitor of Plasmodium falciparum spermidine synthase: a twist in the tail
Data collection | |
|---|---|
Beamline | MAX II I911-2 |
Wavelength (Å) | 1.04 |
Space group | C121 |
Unit cell (a; b; c; β) (Å) | 196.8; 134.6; 48.5; 94.55° |
Molecules per ASU | 3 |
Resolution (Å) | 20.0-1.9 (1.95-1.9) |
Observed reflections | 413845 (30068) |
Unique reflections | 98147 (7216) |
Completeness (%) | 99.8 (100) |
Multiplicity | 4.2 (4.2) |
</I > \ < σ> | 18.47 (3.92) |
R meas (%) | 5.9 (41.1) |
Refinement statistics | |
Resolution | 20-1.9 (1.94-1.89) |
Reflections | 93239 (5053) |
R cryst (%) | 17.8 (29.6) |
R free (%) | 21.0 (30/7) |
Atoms | 7493 |
Non-hydrogen | 6876 |
Water | 617 |
Average B-factor (Å2) | 25.46 |
RMSD from ideal | |
Bond lengths (Å) | 0.029 |
Bond angles (°) | 2.1 |
Ramachandran statistics (%)a | |
Favoured | 97.01 |
Outliers | 0.12 |