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 |