Table 5. Structure quality of the LPMO structure before and after QM refinement with the active site in subunit B with two deuterons on the N-terminus as the QM system.
R work and R free were calculated in nCNS. Geometry statistics were calculated with MolProbity.
| Before | After | |
|---|---|---|
| R work (X-ray) | 0.161 | 0.150 |
| R free (X-ray) | 0.164 | 0.153 |
| R work (neutron) | 0.243 | 0.237 |
| R free (neutron) | 0.248 | 0.244 |
| R.m.s.d., bonds (Å) | 0.009 | 0.008 |
| R.m.s.d., angles (°) | 0.9 | 0.9 |
| Ramachandran favoured (%) | 98.5 | 99.2 |
| Ramachandran allowed (%) | 1.5 | 0.8 |
| Ramachandran outliers (%) | 0.0 | 0.0 |
| Rotamer outliers (%) | 0.0 | 0.0 |
| All-atom clashscore | 1.82 | 2.93 |