Table 2.
Refinement statistics for Mth
| Resolution (Å) | 20.0–2.3 |
| Theoretical refl. in resol. range | 26,430 |
| Reflections in working set |F| > 0 | 25,022 |
| Reflections in test set |F| > 0 | 1,283 (5%) |
| Rfree (%)* | 22.7 |
| Rcryst (%)† | 21.2 |
| rms deviations from ideality | |
| Bond lengths (Å) | 0.008 |
| Bond angles (deg) | 1.40 |
| Number of nonhydrogen atoms: | |
| Protein | 3,058 |
| Water | 201 |
| Carbohydrate | 98 |
| Pb and sulfate | 14 |
| Ramachandran plot | |
| Most favored (%) | 88.5 |
| Additional allowed (%) | 11.2 |
| Generously allowed (%) | 0.3 |
| Disallowed (%) | 0.0 |
*
Rfree is calculated over reflections in a test set not included in atomic refinement.
†
Rcryst (F) = Σh ∥Fobs(h)| − |Fcalc(h)∥/Σh|Fobs(h)|, where |Fobs(h)| and |Fcalc(h)| are the observed and calculated structure factor amplitudes for the hkl reflection.