4AW1
Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 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 | 2010-12-03 |
| Detector | MARRESEARCH |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 145.650, 42.670, 46.330 |
| Unit cell angles | 90.00, 98.52, 90.00 |
Refinement procedure
| Resolution | 36.301 - 1.680 |
| R-factor | 0.1652 |
| Rwork | 0.164 |
| R-free | 0.18580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hrc |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.223 |
| 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] | 36.000 | 1.780 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.050 | 0.670 |
| Number of reflections | 32322 | |
| <I/σ(I)> | 15.9 | 2 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 4.1 | 4.1 |
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 |
