Table 1. Crystallization conditions, data-collection and refinement statistics and model geometry.
Values in parentheses are for the outer shell.
| MtMetRS | MtMetRS–Met-AMP | |
|---|---|---|
| Crystallization conditions | 0.1 M calcium acetate, 0.1 M sodium cacodylate, pH 5.9, 16% PEG 8000 | 0.2 M lithium sulfate monohydrate, 19% PEG 3350, bis-tris pH 6.9 |
| Ligand | — | Met-AMP |
| Data collection | ||
| Wavelength (Å) | 1.0000 | 0.97776 |
| Beamline | X06DA | BL18U |
| Synchrotron | SLS | SSRF |
| Resolution range (Å) | 48.69–1.90 | 37.42–2.38 |
| No. of reflections | 287337 | 104237 |
| No. of unique reflections | 158725 | 49191 |
| 〈I/σ(I)〉 | 6.49 (0.89) | 4.77 (1.15) |
| Completeness (%) | 96.77 (92.13) | 99.54 (99.83) |
| Crystal mosaicity (°) | 0.209 | 0.219 |
| R meas (%) | 13.1 (108.3) | 20.4 (92.1) |
| Wilson B factor (Å2) | 23.59 | 31.33 |
| Space group | P1 | R3:H |
| No. of molecules in asymmetric unit | 2 | 1 |
| a, b, c (Å) | 49.98, 72.73, 78.38 | 198.02, 198.02, 39.16 |
| α, β, γ (°) | 98.90, 90.05, 98.47 | 90.00, 90.00, 120.00 |
| Refinement | ||
| R work | 0.20 | 0.21 |
| R free (5% test set) | 0.24 | 0.25 |
| No. of atoms | ||
| Non-H atoms | 9079 | 4205 |
| Protein | 7916 | 3995 |
| Ligand | 0 | 40 |
| Solvent | 1163 | 170 |
| Average B factors (Å2) | ||
| Overall | 30.21 | 41.06 |
| Protein | 28.98 | 41.17 |
| Ligand | — | 45.88 |
| Solvent | 38.57 | 34.01 |
| R.m.s.d.s and stereochemistry | ||
| R.m.s.d., bonds (Å) | 0.0033 | 0.005 |
| R.m.s.d., angles (°) | 0.60 | 0.642 |
| Ramachandran plot, residues (%) | ||
| Favoured region | 97.14 | 97.60 |
| Allowed region | 2.86 | 2.40 |
| Outliers | 0 | 0 |
| Ligand fit with experimental data | ||
| RSCC | — | 0.95 |
| RSR | — | 0.11 |
| Validation | ||
| MolProbity score | 1.46, 96th percentile | 1.52, 99th percentile |
| Clashscore, all atoms | 5.4, 96th percentile | 7.93, 97th percentile |
| PDB entry | 5xgq | 5xet |