Table 2. Structure quality of the two galectin-3 structures before and after QM refinement, with w N = 1 and w X = 3 for the preliminary structure and w N = 7 and w X = 7 for the deposited structure.
R work and R free were calculated in nCNS. Geometry statistics were calculated with MolProbity.
| Preliminary | Deposited | |||
|---|---|---|---|---|
| Before | After | Before | After | |
| R work (X-ray) | 0.181 | 0.179 | 0.189 | 0.189 |
| R free (X-ray) | 0.208 | 0.207 | 0.195 | 0.195 |
| R work (neutron) | 0.221 | 0.216 | 0.219 | 0.218 |
| R free (neutron) | 0.238 | 0.233 | 0.221 | 0.221 |
| R.m.s.d., bonds (Å) | 0.021 | 0.022 | 0.011 | 0.018 |
| R.m.s.d., angles (°) | 1.9 | 1.9 | 1.7 | 1.7 |
| Ramachandran favoured (%) | 98.5 | 98.5 | 97.1 | 98.5 |
| Ramachandran allowed (%) | 3.3 | 1.5 | 2.9 | 1.5 |
| Ramachandran outliers (%) | 0.0 | 0.0 | 0.0 | 0.0 |
| Rotamer outliers (%) | 0.8 | 0.8 | 0.0 | 0.0 |
| All-atom clashscore | 4.87 | 3.10 | 4.00 | 1.77 |