TABLE 1.
Statistics on diffraction data and structure refinement
Numbers in parentheses correspond to the highest resolution shell. refl., reflections; ML, machine learning; r.m.s., root mean square.
| Charge transfer complex NAD+-reductaseTOL | ReductaseTOL-ferredoxinTOL complex | |
|---|---|---|
| Wavelength (Å) | 0.91841 | 0.91841 |
| Space group | P41212 | P65 |
| Cell constants (Å) | 78.4, 78.4, 158.7 | 120.3, 120.3, 60.4 |
| Total/unique refl. | 316,338/41,735 | 84,325/19,644 |
| Rsa (%) | 5.3 (59.3) | 15.2 (58.1) |
| Resolution (Å) | 20–1.80 (1.85–1.80) | 20–2.40 (2.46–2.40) |
| Completeness (%) | 90.1 (99) | 99.9 (100) |
| (I)/(σI) | 20.9 (2.8) | 7.9 (2.9) |
| Model R/Rfree factor (%)b | 18.4/21.5 | 16.7/22.8 |
| r.m.s. deviation from ideal geometry | ||
| Bonds (Å) | 0.011 | 0.004 |
| Angles (°) | 1.779 | 0.78 |
| ML-based coordinate error (Å) | 0.24 | 0.32 |
a Rs = ΣhΣi|Ii(h) − I(h)|/ΣhΣiIi(h) where i represents the independent observations of reflection h.
b The Rfree factor was calculated from 5% of the data, which were removed at random before the refinement was carried out. The R factor was calculated from the reflections of the working set and test set.