Table 3. Data collection and refinement statistics.
| SpLeuRS-CP1 | Apo | +AMP and ZCL039 |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.9794 | 0.9792 |
| Resolution range (Å) | 50.0–2.50 (2.59–2.50) | 50.0–2.00 (2.07–2.00) |
| Number of total reflections | 1,424,646 | 1,559,012 |
| Number of unique reflections | 11,374 | 21,307 |
| I/σ | 32.7 (11.7) | 36.3 (6.6) |
| Completeness (%) | 99.7 (100) | 99.6 (99.9) |
| Rmerge | 0.12 (0.45) | 0.07 (0.50) |
| Redundancy | 17.4 (18.5) | 10.4 (10.7) |
| Space group | P6122 | P6122 |
| Unit cell dimensions | ||
| a, b, c (Å) | 88.02, 88.02, 135.40 | 88.35, 88.35, 137.16 |
| α, β, γ (°) | 90.00, 90.00,120.00 | 90.00, 90.00, 120.00 |
| Refinement | ||
| Resolution (Å) | 50.0–2.49 | 50–2.02 |
| Rwork/Rfree | 0.204/0.241 | 0.224/0.256 |
| Number of reflections | 10,726 | 20,052 |
| Number of atoms | ||
| Protein atoms | 1,401 | 1,401 |
| Water/other | 28 | 135/4 sulfate |
| ZCL039-AMP | 0 | 1 |
| RMSD | ||
| Bond lengths (Å) | 0.009 | 0.010 |
| Bond angles (°) | 1.171 | 1.214 |
| Average B factor (Å2) | 59.5 | 41.2 |
| Ramachandran statistics (%) | ||
| Most favored | 96.7 | 98.3 |
| Allowed | 3.3 | 1.7 |
Values in parentheses are for highest resolution shell.