Table 1. Data collection, phasing, and refinement statistics.
| PAK6 with PF-3758309 | PAK6 with sunitinib | |
| PDB ID | 4KS7 | 4KS8 |
| Data Collection | ||
| Number of crystals | 1 | 1 |
| Space Group | P212121 | P212121 |
| X-ray source | APS ID24-E | NSLS X6A |
| Cell dimensions, a, b, c (Å) | 48.6, 59.7, 100.5 | 49.6, 60.1, 100.0 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.9792 | 1.0000 |
| Resolution range (Å)a | 50–1.4 (1.45–1.40) | 50–1.95 (2.02–1.95) |
| No. unique reflections | 57856 | 22562 |
| Degrees of data (°) | 180 | 180 |
| Completeness (%)a | 99.8 (99.6) | 100.0 (100.0) |
| R sym (%)a | 7.1 (82.5) | 11.7 (88.5) |
| <I>/<σ(I)>a | 20.0 (1.6) | 17.5 (2.9) |
| Redundancya | 7.0 (6.1) | 6.8 (6.7) |
| Wilson B-factor (Å2) | 16.1 | 20.0 |
| Refinement | ||
| Resolution Range (Å)a | 50–1.4 (1.44–1.40) | 38.5–1.95 (2.00–1.95) |
| R factor (%)a | ||
| Working set | 19.3 (31.5) | 21.8 (30.4) |
| Test set | 21.7 (34.3) | 26.1 (27.2) |
| Residue range built | 386–672 | 385–671 |
| No. non-hydrogen atoms (total) | 2685 | 2496 |
| Protein | 2388 | 2296 |
| Water | 258 | 171 |
| Inhibitor | 35 | 29 |
| Other solvent (isopropanol) | 4 | – |
| Overall B-factor (Å2) | 22.0 | 28.1 |
| Protein | 21.0 | 27.8 |
| Water | 31.0 | 28.8 |
| Inhibitor | 19.6 | 40.8 |
| Other solvent (isopropanol) | 30.6 | – |
| Model Quality | ||
| RMSD bond lengths (Å) | 0.016 | 0.006 |
| RMSD bond angles (°) | 2.034 | 1.337 |
| MolProbity | ||
| Score | 1.62 | 1.13 |
| Percentile | 72nd | 100th |
| Ramachandran plot (%) | 98.0/2.0/0 | 97.5/2.5/0 |
| favored/allowed/outliers |
a
Parentheses indicate highest resolution shell.