1UU3
Structure of human PDK1 kinase domain in complex with LY333531
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-02-15 |
| Detector | ADSC CCD |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 121.623, 121.623, 47.875 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 1.700 |
| R-factor | 0.174 |
| Rwork | 0.173 |
| R-free | 0.20400 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h1w |
| RMSD bond length | 0.011 * |
| RMSD bond angle | 1.450 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.044 | 0.278 |
| Total number of observations | 218856 * | |
| Number of reflections | 44644 | 4344 * |
| <I/σ(I)> | 22.1 | 4.7 |
| Completeness [%] | 99.9 | 98.6 |
| Redundancy | 4.9 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, sitting drop * | 7.5 | 2.1 M AMMONIUM SULPHATE 0.1 M TRIS-HCL PH 7.2 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PDK1 | 0.5 (mg/ml) | |
| 2 | 1 | reservoir | DMSO | 10 (mM) | |
| 3 | 1 | drop | 7.3 (mg/ml) |
