Table 1 Data collection and refinement statistics for the crystal structures of the Se–Met-labeled and native nigritoxin molecules
From: Nigritoxin is a bacterial toxin for crustaceans and insects
Nigritoxin_Semet | Nigritoxin_native | |
|---|---|---|
Data collection | ||
Beamline | PROXIMA 2 | ID29 |
Wavelength(s) | 0.9793 | 1.0332 |
Space group | I 23 | I 23 |
Unit cell | a = b = c = 183.32 Å | a = b = c = 185.16 Å |
α = β = γ = 90.00° | α = β = γ = 90.00° | |
Resolution rangea (Å) | 45.83–3.02 (3.20–3.02) | 65.46–2.10 (2.21–2.10) |
Total data | 449,101 | 205,825 |
Unique data | 39,002 | 60,874 |
Completeness (%) | 99.9 (99.8) | 99.3 (97.7) |
Mean I/σ (I) | 15.13 (1.90) | 13.3 (3.3) |
R sym b; R pim c (%) | 0.22 (1.26); 0.05 (0.20) | 0.06 (0.39); 0.03 (0.21) |
Redundancy | 11.5 | 3.4 |
Anom CC | 54 | – |
Anom FOM | 0.353 | – |
Refinement statistics | ||
Resolution range | 70.00–2.1 (2.155–2.10) | |
Unique reflexions | 57,805 (4120) | |
Reflexions R free | 3069 (234) | |
R/R free (%) | 22.9/26.5 (25.3/29.6) | |
RMSD bond lengths | 0.019 Å | |
RMSD bond angles | 1.95° | |
Overall B factor (Å2) | 48.78 | |
B factor: molecule A (Å2) | 40.74 | |
B factor: solvant (Å2) | 57.67 | |
