TABLE 2.
Crystallographic data and refinement statistics
| InhA NAD+ PT70 |
||
|---|---|---|
| Crystal 1 | Crystal 2 | |
| Data collection | ||
| Space group | C2221 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 89.80, 157.51, 91.23 | 88.48, 90.27, 89.56 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 118.76, 90.00 |
| Resolution (Å) | 36.16-2.10 (2.21-2.10) | 78.57-1.81 (1.9-1.81) |
| Rmerge | 0.080 (0.300) | 0.101 (0.438) |
| I/σ I | 16.0 (2.5) | 6.1 (1.7) |
| Completeness (%) | 98.1 (89.7) | 92.5 (77.8) |
| Redundancy | 4.4 (2.9) | 1.6 (1.4) |
| Refinement | ||
| Resolution (Å) | 2.10 | 1.81 |
| No. reflections | 38141 | 112861 |
| Rwork/Rfree (%) | 17.2/21.6 | 16.8/20.3 |
| No. atoms | ||
| Protein | 4063 | 8033 |
| PT70 | 42 | 84 |
| NAD+ | 88 | 176 |
| Water | 143 | 682 |
| B-factors | ||
| Protein | 26.2 | 10.4 |
| PT70 | 26.9 | 7.3 |
| NAD+ | 19.7 | 3.9 |
| Water | 29.9 | 16.0 |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.013 | 0.015 |
| Bond angles (°) | 1.465 | 1.534 |