4AW0
Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the PIF-Pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-30 |
| Detector | MARRESEARCH |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 148.270, 44.010, 47.390 |
| Unit cell angles | 90.00, 101.57, 90.00 |
Refinement procedure
| Resolution | 46.427 - 1.430 |
| R-factor | 0.1714 |
| Rwork | 0.170 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hrc |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.445 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.000 | 1.530 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.030 | 0.500 |
| Number of reflections | 53029 | |
| <I/σ(I)> | 16.3 | 2.1 |
| Completeness [%] | 95.4 | 94.2 |
| Redundancy | 2.4 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 1.2 M NA CITRATE, 0.1 M HEPES PH 7.5, 0.01 M DTT |
