5HO8
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 | 2006-10-12 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 122.993, 122.993, 47.187 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.440 - 2.700 |
R-factor | 0.184 |
Rwork | 0.182 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1okz |
RMSD bond length | 0.010 |
RMSD bond angle | 1.170 |
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 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.064 | |
Number of reflections | 10281 | |
<I/σ(I)> | 11.5 | |
Completeness [%] | 89.2 | 36.5 |
Redundancy | 3.2 |
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 |