4O0V
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 | 2011-11-09 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 65.473, 65.473, 180.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.845 - 2.800 |
R-factor | 0.2038 |
Rwork | 0.201 |
R-free | 0.25310 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.753 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Number of reflections | 9235 | |
Completeness [%] | 95.6 | 97.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 277 | 500 uL of 0.2 M Tri-Potassium citrate and 20% PEG3350 in the reservoir, and drops set up by mixing 1.0 uL of reservoir solution and 1.0 uL of protein, pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K |