5HNG
DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-12 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 124.406, 124.406, 47.680 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.600 - 3.010 |
| R-factor | 0.176 |
| Rwork | 0.173 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1okz |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.150 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.100 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.084 | 0.239 |
| Number of reflections | 7868 | |
| <I/σ(I)> | 9.25 | |
| Completeness [%] | 91.6 | 60.7 |
| Redundancy | 2 | 1.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.6 | 298 | 100 mM Tris-HCl, 1.8 M NH4-sulfate |
