Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Resolution range (Å) | 225.21–2.15 (2.207–2.151) |
| Completeness (%) | 98.8 (97.6) |
| σ Cutoff | F > 0.000σ(F) |
| No. of reflections, working set | 814954 (59398) |
| No. of reflections, test set | 42940 (3176) |
| Final R cryst | 0.186 (0.271) |
| Final R free | 0.220 (0.300) |
| Cruickshank DPI | 0.2148 |
| No. of non-H atoms | |
| Protein | 102016 |
| Ligand | 648 |
| Solvent | 4316 |
| Total | 107004 |
| R.m.s. deviations | |
| Bonds (Å) | 0.008 |
| Angles (°) | 1.307 |
| Average B factors (Å2) | |
| Protein | 26.935† |
| Ligand | 24.626 |
| Ramachandran plot | |
| Most favoured (%) | 98.05 |
| Allowed (%) | 1.91 |
†
Average B factors per chain (Å2): A, 28.241; B, 27.376; C, 21.301; D, 22.281; E, 21.252; F, 18.55; G, 25.637; H, 27.299; I, 25.189; J, 22.729; K, 24.382; L, 23.331; M, 18.054; N, 18.722; O, 24.315; P, 23.331; Q, 27.589; R, 27.29; S, 25.579; T, 24.993; U, 44.654; V, 43.492; W, 47.915; X, 32.927.