Table 2.
Statistics for the model refinement.
| Model Name | Imatinib-Bound | Ligand-Free |
|---|---|---|
| Resolution range (Å) | 30.0–2.75 | 30.0–2.70 |
| Rwork/Rfreea (%) | 22.1/25.6 | 21.7/25.8 |
| No. of nonhydrogen atoms | ||
| Protein | 2216 | 2174 |
| Ligand | 37 | - |
| Water oxygen | 30 | 20 |
| Average B factor (Å2) | ||
| Protein | 48.3 | 77.9 |
| Ligand | 56.1 | - |
| Water oxygen | 38.3 | 60.4 |
| R.m.s. deviations from ideal geometry | ||
| Bond lengths (Å) | 0.007 | 0.005 |
| Bond angles (°) | 1.39 | 1.31 |
| Ramachandran plot b | ||
| Favored/Outliers (%) | 93.3/0.0 | 98.5/0.0 |
| Poor rotamers b (%) | 0.00 | 0.00 |
aRwork = Σ||Fobs| – |Fcalc||/Σ |Fobs|, where Rfree is calculated for a randomly chosen 5% of reflections, which were not used for structure refinement and Rwork is calculated for the remaining reflections. b Values obtained using MolProbity.