3ORX
PDK1 mutant bound to allosteric disulfide fragment inhibitor 1F8
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-03 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11589 |
| Spacegroup name | P 1 |
| Unit cell lengths | 40.289, 115.870, 145.718 |
| Unit cell angles | 91.76, 89.99, 95.41 |
Refinement procedure
| Resolution | 45.247 - 2.204 |
| R-factor | 0.2094 |
| Rwork | 0.208 |
| R-free | 0.24260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h1w |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.362 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CCP4 |
| Refinement software | PHENIX ((phenix.refine: 2010_01_09_2330)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.067 | 0.303 |
| Number of reflections | 128125 | |
| <I/σ(I)> | 12.765 | 2.761 |
| Completeness [%] | 97.2 | 96.2 |
| Redundancy | 1.8 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 25% PEG 3350, 0.2M lithium sulfate, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
