5J79
The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-05 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.072 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 133.523, 133.523, 107.946 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.690 |
| R-factor | 0.16445 |
| Rwork | 0.161 |
| R-free | 0.21869 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5ar4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.345 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.810 | 2.840 |
| High resolution limit [Å] | 2.690 | 2.690 |
| Rmerge | 0.097 | 0.376 |
| Number of reflections | 31237 | |
| <I/σ(I)> | 11.2 | 4 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 4.2 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.5M Ammonium sulphate, 25% glycerol |
