3SC1
Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2008-06-25 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.99 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 123.707, 123.707, 47.295 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.700 |
| R-factor | 0.1999 |
| Rwork | 0.200 |
| R-free | 0.23710 |
| Structure solution method | FOURIER SYNTHESIS |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.700 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Number of reflections | 12487 | |
| <I/σ(I)> | 11.9 | 1.3 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 4.13 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 2.2M AMMONIUM SULFATE, 10MM EDTA, 5-% GLYCEROL, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
