4O0T
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2013-07-25 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00001 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.656, 79.170, 66.343 |
| Unit cell angles | 90.00, 106.97, 90.00 |
Refinement procedure
| Resolution | 49.513 - 2.600 |
| R-factor | 0.2168 |
| Rwork | 0.214 |
| R-free | 0.26450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.798 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Number of reflections | 19822 | |
| Completeness [%] | 99.4 | 99 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | crystals were grown at 19 C from 1.0 uL + 1.0 uL vapor diffusion drops containing 10 mg/mL protein, 1 mM ligand, 0.15 M DL-Malic Acid pH 7.0, 20% - 30% PEG 3350, 4% 1,3-Propanediol and 0.1 M Sodium Malonate, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
