Table 1.
X-ray crystallography data collection and refinement statistics.
| TcPINK1121–570: PRT062607 (PDB: 8UCT) | TcPINK1121–570: CYC116 (PDB: 8UDC) | |
|---|---|---|
| Wavelength (Å) | 0.987 | 0.987 |
| Resolution range (Å) | 90.93–2.93 (2.98–2.93) | 45.92–3.1 (3.31–3.1) |
| Space group | P6122 | P6122 |
| Unit cell dimensions (Å) | 53.216 53.216 545.580 | 52.99 52.99 545.97 |
| Unit cell angles (deg) | 90.0 90.0 120.0 | 90.0 90.0 120.0 |
| Total reflections | 196,146 (8,782) | 335,037 (63,522) |
| Unique reflections | 11,014 (521) | 9497 (1644) |
| Multiplicity | 17.8 (16.9) | 35.3 (38.6) |
| Completeness (%) | 100 (100) | 100 (100) |
| Mean I/sigma(I) | 6.1 (0.5) | 7.8 (1) |
| Wilson B-factor | 60 | 71.3 |
| R-merge | 0.605 (8.848) | 0.850 (6.319) |
| CC1/2 | 0.995 (0.551) | 0.996 (0.532) |
| Reflections used for R-free | 546 | 452 |
| R-work | 0.2834 | 0.2551 |
| R-free | 0.3052 | 0.3293 |
| # non-hydrogen atoms | 3051 | 3069 |
| Macromolecules | 2981 | 3016 |
| Ligands | 47 | 38 |
| Water | 23 | 15 |
| Protein residues | 391 | 397 |
| RMS (bonds, Å) | 0.007 | 0.0168 |
| RMS (angles, deg) | 0.776 | 1.558 |
| Ramachandran favored (%) | 94 | 92 |
| Ramachandran allowed (%) | 6 | 7.5 |
| Ramachandran outliers (%) | 0 | 0.5 |
| Clashscore | 5.50 | 8.5 |
| Average B-factor | 77.0 | 73 |
| Macromolecules | 71.0 | 71.0 |
| Ligands | 129.5 | 103 |
| Solvent | 79.6 | 83.1 |