Table 3. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Model | Apo FabI | 14b–FabI | 35b–FabI |
|---|---|---|---|
| Resolution range (Å) | 38.90–1.97 (2.02–1.97) | 38.87–2.07 (2.12–2.07) | 39.66–2.11 (2.17–2.11) |
| Completeness (%) | 99.4 | 97.3 | 98.8 |
| σ Cutoff | F > 0.000σ(F) | F > 0.000σ(F) | F > 0.000σ(F) |
| No. of reflections, working set | 42431 (2548) | 35992 (1834) | 34171 (1986) |
| No. of reflections, test set | 2255 (124) | 1944 (105) | 1836 (111) |
| Final R work (%) | 19.1 (22.0) | 20.4 (22.5) | 20.2 (19.7) |
| Final R free (%) | 22.5 (28.8) | 24.7 (27.4) | 24.1 (22.8) |
| No. of non-H atoms | |||
| Protein | 3653 | 3643 | 3510 |
| Ligand | 0 | 116 | 116 |
| Solvent | 226 | 363 | 213 |
| Total | 3879 | 4122 | 3839 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.020 | 0.013 | 0.012 |
| Angles (°) | 2.011 | 1.539 | 1.492 |
| Average B factors (Å2) | |||
| Protein | 21.0 | 20.2 | 20.2 |
| Ligand | n/a | 30.2 | 29.8 |
| Water | 29.1 | 31.7 | 31.6 |
| Ramachandran plot | |||
| Most favored (%) | 98.0 | 97.0 | 97.0 |
| Allowed (%) | 2.0 | 3.0 | 3.0 |