6O94
Structure of the IRAK4 kinase domain with compound 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-11-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97857 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 141.545, 140.111, 87.822 |
| Unit cell angles | 90.00, 123.36, 90.00 |
Refinement procedure
| Resolution | 28.990 - 1.980 |
| R-factor | 0.1842 |
| Rwork | 0.183 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.360 | 2.080 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.053 | 0.460 |
| Number of reflections | 97150 | 14132 |
| <I/σ(I)> | 13.6 | 2.3 |
| Completeness [%] | 97.0 | 96.7 |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.998 | 0.811 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 2.6-2.9 M Ammonium Sulfate, Hepes |
