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 |