3RWP
Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1)
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 | 2009-10-21 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 122.982, 122.982, 47.505 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.920 |
| R-factor | 0.17376 |
| Rwork | 0.172 |
| R-free | 0.21289 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.226 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Number of reflections | 31671 | |
| <I/σ(I)> | 15 | 2.1 |
| Completeness [%] | 99.6 | 99.9 |
| Redundancy | 3.3 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 2.2M Ammonium Sulfate, 10mM EDTA, 5-10% glycerol, 0.1M HEPES, pH 7.0., VAPOR DIFFUSION, HANGING DROP, temperature 293K |
