Table 1. Crystallographic data and refinement statistics.
| Apo TbAK | TbAK–adenosine–AMPPNP | |
|---|---|---|
| Data collection | ||
| Diffraction source | DLS beamline I03 | DLS beamline I24 |
| Wavelength (Å) | 0.9763 | 0.9686 |
| Temperature (K) | 100 | 100 |
| Detector | Pilatus 6M-F | Pilatus 6M Prosport+ |
| Rotation range per image (°) | 0.2 | 0.2 |
| Total rotation range (°) | 180 | 220 |
| Crystal data | ||
| Space group | P41212 | C2 |
| Unit-cell parameters | ||
| a (Å) | 60.08 | 184.53 |
| b (Å) | 60.08 | 90.22 |
| c (Å) | 192.86 | 98.04 |
| α (°) | 90.00 | 90.00 |
| β (°) | 90.00 | 103.78 |
| γ (°) | 90.00 | 90.00 |
| Resolution (Å) | 57.36–2.60 (2.74–2.60) | 95.21–2.60 (2.74–2.60) |
| Total reflections | 132048 (20863) | 160133 (23793) |
| Unique reflections | 11649 (1664) | 47962 (6973) |
| Completeness (%) | 99.90 (100) | 99.5 (99.4) |
| Multiplicity | 11.3 (12.5) | 3.3 (3.4) |
| R merge | 0.120 (0.395) | 0.176 (0.991) |
| 〈I/σ(I)〉 | 15.8 (6.3) | 6.6 (2.3) |
| Matthews coefficient (Å3 Da−1) | 2.28 | 2.59 |
| Refinement statistics | ||
| Reflections, working set | 10989 | 45507 |
| Reflections, test set | 660 | 2455 |
| Resolution range (Å) | 57.36–2.60 | 95.21–2.60 |
| R factor | 0.170 | 0.186 |
| R free | 0.231 | 0.221 |
| No. of non-H atoms | ||
| Protein | 2463 | 10276 |
| Ligand | — | 192 |
| Water | 157 | 148 |
| Mean B factors (Å2) | ||
| Protein | 38.0 | 45.2 |
| Ligand | — | 44.4 |
| Water | 40.5 | 38.3 |
| R.m.s. deviation from ideal | ||
| Bond lengths (Å) | 0.013 | 0.012 |
| Bond angles (°) | 1.466 | 1.531 |
| Ramachandran plot† (%) | ||
| Residues in favoured region | 93.6 | 96.05 |
| Residues in allowed region | 5.8 | 3.58 |
| Outliers | 0.6 | 0.37 |
| MolProbity score | 1.35 | 1.45 |
| Poor rotamers‡ (%) | 1.61 | 2.01 |
| PDB code | 4n08 | 4n09 |