Table 1. Summary of the performed structural refinements.
| molrep model |
Starting structure |
Average structure |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| Type of refinement |
Restrained |
Unrestrained |
Restrained |
Unrestrained |
|||||
| B-factor refinement | Iso | Aniso | AnisoH | Iso | Aniso | Iso | Aniso | Iso | Aniso |
| R (%) | 11.08 | 8.39 | 5.57 | 10.77 | 8.42 | 10.74 | 8 | 10.17 | 7.89 |
| Rfree (%) | 11.21 | 8.97 | 5.85 | 11.36 | 9.38 | 10.75 | 8.22 | 10.55 | 8.77 |
| RMS bond length (Å) | 0.017 | 0.021 | 0.043 | — | — | 0.023 | 0.029 | — | — |
| RMS bond angle (°) | 2.101 | 2.537 | 3.870 | — | — | 2.895 | 3.400 | — | — |
| RMS chiral volume (Å3) | 0.150 | 0.155 | 0.260 | — | — | 0.301 | 0.244 | — | — |
| RMS B-factors (Å2) | 47.7 | 44.6 | 41.6 | 48.3 | 36.0 | 42.5 | 41.7 | 47.7 | 37.9 |
| Δmax (Å2) | 336.6 | 348.3 | 318.4 | 357.9 | 332.1 | 345.4 | 325.3 | 346.7 | 292.0 |
Isotropic (Iso) and anisotropic (Aniso) refinements were performed using the average structure factors calculated from the simulated crystal structures (with 0.45 Å grid spacing for electron density sampling) for 25 cycles without hydrogens, while for anisotropic AnisoH refinements 15 additional cycles were performed with hydrogens in riding positions. Root-mean-square (RMS) deviation is calculated for the following stereochemical quantities: bond lengths, bond angles and chiral volumes, as well as the deviation between the B-factor curves obtained from the simulations and the final model. The single largest difference (Δmax) between the B-factors obtained from the aforementioned curves is also reported.