Table 3. Refinement statistics.
| Water | 5 ms CEF | 10 ms CEF | 50 ms CEF | 66 ms SUB | 30 ms CEF (Olmos et al., 2018 ▸, revisited) | |
|---|---|---|---|---|---|---|
| Refinement program | Phenix | Phenix | Phenix | Phenix | REFMAC | Phenix |
| Resolution | 2.8 | 2.4 | 2.6 | 2.6 | 2.7 | 2.75 |
| Reflections used | 36804 | 52163 | 43274 | 45264 | 36434 | 40951 |
| R cryst/R free | 0.21/0.27 | 0.24/0.25 | 0.22/0.26 | 0.22/0.27 | 0.21/0.29 | 0.22/0.26 |
| Occupancy (CEF/phosphate) (%) | — | B, 46/60; D, 43/53 | B, 61/35; D, 64/38 | B, 84/11; D, 79/27 | 100, not refined | B, 76/20; D, 74/21 |
| 〈B〉CEF (B/D) (Å2) | — | 51/48 | 55/58 | 53/50 | — | 70/67 |
| R.m.s.d., bond lengths (Å2) | 0.009 | 0.003 | 0.003 | 0.003 | 0.007 | 0.003 |
| R.m.s.d., bond angles (°) | 1.09 | 1.07 | 1.03 | 1.34 | 1.67 | 1.10 |
| H2O | 129 | 246 | 251 | 247 | 201 | 146 |