Table 1.
Data collection and model refinement statistics
| AfFabI | AfFabI·NADH | |
|---|---|---|
| PDB ID | 6VLX | 6VLY |
| Data collection | ||
| Space group | P21221 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 60.6, 77.8, 127.6 | 75.3, 111.5, 150.5 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 35–1.72 (1.76–1.72)a | 29–1.86 (1.91–1.86) |
| Rmerge | 0.056 (0.483) | 0.077 (0.901) |
| CC1/2 | 99.7 (90.9) | 99.7 (77.0) |
| I/σ | 13.4 (1.8) | 12.6 (1.7) |
| Completeness (%) | 98.3 (87.7) | 94.4 (88.8) |
| Redundancy | 6.4 (5.4) | 4.9 (4.7) |
| Wilson B factor (Å2) | 25.8 | 24.7 |
| Refinement | ||
| Resolution (Å) | 30–1.72 (1.76–1.72) | 29–1.86 (1.91–1.86) |
| No. reflections | 59,692 (3142) | 100,112 (5169) |
| Rwork (%) | 20.6 (33.5) | 15.8 (42.8) |
| Rfree (%)b | 24.5 (34.3) | 19.7 (44.3) |
| Number of non-hydrogen atoms | ||
| Protein | 4110 | 8862 |
| Ligand/ion | 6 | 225 |
| Water | 402 | 1046 |
| RMSD | ||
| Bond lengths (Å) | 0.006 | 0.010 |
| Bond angles (°) | 1.380 | 1.463 |
| Average B factors (Å2) | 34.0 | 25.0 |
| Ramachandran plot | ||
| Favored (%) | 95.4 | 96.8 |
| Allowed (%) | 4.4 | 3.0 |
| Outliers (%) | 0.2 | 0.2 |
a Statistics for the highest-resolution shell are shown in parentheses.
bRfree test set uses ∼5% of the data.