8SCV
Crystal structure of IRAK4-HSA complexed with BMS-986126; 6-((5-CYANO-2-PYRIMIDINYL)AMINO)-N-((2R)-2-FLUORO-3-HYDROXHYLBUTYL)-4-(ISOPROPYLAMINO)NICOTINAMIDE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-03 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 86.289, 103.754, 139.753 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.110 - 2.690 |
| R-factor | 0.222 |
| Rwork | 0.220 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.230 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.790 |
| High resolution limit [Å] | 2.690 | 2.690 |
| Rmerge | 0.086 | 0.632 |
| Number of reflections | 17703 | 1736 |
| <I/σ(I)> | 19.7 | 3.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K |
