4A06
Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the PIF-Pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 148.390, 44.100, 47.300 |
| Unit cell angles | 90.00, 100.07, 90.00 |
Refinement procedure
| Resolution | 36.526 - 2.000 |
| R-factor | 0.1611 |
| Rwork | 0.161 |
| R-free | 0.19770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hrc |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.095 |
| 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] | 37.000 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.070 | 0.300 |
| Number of reflections | 19306 | |
| <I/σ(I)> | 13.4 | 5.6 |
| Completeness [%] | 94.0 | 96.5 |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 1.2 M NA CITRATE, 0.1 M HEPES PH 7.5, 10 MM DTT. |
