Table 2. Refinement statistics of the refined (PDB entry 7az9) and quantum-refined (PDB entry 7aza) structures of PGH–TIM.
Geometry statistics were calculated with MolProbity. Values in parentheses are for the highest resolution shell.
| Refined | Quantum-refined | |
|---|---|---|
| Resolution (X-ray) (Å) | 45.05–1.095 (1.134–1.095) | 45.05–1.095 (1.107–1.095) |
| Resolution (neutron) (Å) | 30.55–1.800 (1.864–1.800) | 30.55−1.80 (1.864–1.800) |
| R work (X-ray) | 0.1437 (0.3222) | 0.1438 (0.3219) |
| R free (X-ray) | 0.1576 (0.3430) | 0.1577 (0.3433) |
| R work (neutron) | 0.2201 (0.3708) | 0.2202 (0.3705) |
| R free (neutron) | 0.2593 (0.3950) | 0.2596 (0.3950) |
| R.m.s.d., bonds (Å) | 0.013 | 0.013 |
| R.m.s.d., angles (°) | 1.5 | 1.2 |
| Ramachandran favoured (%) | 98.0 | 98.0 |
| Ramachandran allowed (%) | 2.0 | 2.0 |
| No. of non-H atoms | ||
| Total | 2157 | 2157 |
| Protein | 1942 | 1942 |
| Ligand | 10 | 10 |
| Solvent | 205 | 205 |
| Average B factors (Å2) | ||
| Overall | 22.6 | 22.8 |
| Protein | 21.2 | 21.4 |
| Ligand | 16.2 | 16.8 |
| Solvent | 35.8 | 36.0 |