Table 2.
Resolution (last shell) | 63.28 Å–1.61 Å (1.62 Å–1.61 Å) |
No. of reflections, working set | 55,750 (1053) |
No. of reflections, test set | 2748 (62) |
R-factor * | 0.200 (0.233) |
R-free, 5% of reflections omitted | 0.227 (0.308) |
No. of non-hydrogen atoms: | |
protein | 2944 |
ligands | 21 |
solvent | 426 |
Average B-factor: | |
protein | 30.35 Å2 |
ligand | 40.38 Å2 |
solvent | 42.66 Å2 |
Root-mean-square deviation from ideal values: | |
bond lengths | 0.008 Å |
bond angles | 0.87° |
Ramachandran plot, favoured | 99.41% |
Ramachandran plot, allowed | 0.29% |
Ramachandran plot, outliers | 0.30% |
* R-factor =.