5J7B
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, GSK583 complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 132.381, 132.381, 107.280 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.530 |
R-factor | 0.18235 |
Rwork | 0.180 |
R-free | 0.23255 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ar4 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.298 |
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] | 78.330 | 2.670 |
High resolution limit [Å] | 2.530 | 2.530 |
Rmerge | 0.095 | 0.385 |
Number of reflections | 36582 | |
<I/σ(I)> | 12.9 | 4 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 293 | 100mM Mes pH7, 12% PEG 400, 250mM CaCl2. Crystals soaked in compound for 2 hours. |