TABLE 2.
Resolution | 32.21 Å-2.2 Å |
Last shell | 2.26 Å-2.2 Å |
No. of reflections (working set) | 86,911 |
No. of reflections (test set) | 4,580 |
R-factora | 0.1531 |
Last shell | 0.2268 |
Rfreeb | 0.1894 |
Last shell | 0.2778 |
No. of protein residues | 1,402 |
No. of ligand residues | 52 |
No. of solvent molecules | 1,715 |
Average B-factor | |
Protein | 22.2 Å2 |
Solvent | 37.4 Å2 |
Ligand | 41.8 Å2 |
Root mean square deviation from ideal geometry | |
Bond lengths | 0.01 Å |
Bond angles | 0.97° |
aRcryst = Σhkl‖Fobs(hkl)| − |Fcalc(hkl)‖Σhkl|Fobs(hkl)|.
b The free R-factor is a cross-validation residual calculated by using 5% reflections, which were randomly chosen and excluded from the refinement.