8V1O
Crystal structure of IRAK4 kinase domain with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-18 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.97633 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.850, 140.490, 87.940 |
| Unit cell angles | 90.00, 123.73, 90.00 |
Refinement procedure
| Resolution | 47.870 - 2.920 |
| R-factor | 0.21886 |
| Rwork | 0.216 |
| R-free | 0.26550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.511 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.870 | 3.080 |
| High resolution limit [Å] | 2.920 | 2.920 |
| Rmerge | 0.200 | 0.868 |
| Rmeas | 0.216 | 0.935 |
| Rpim | 0.082 | 0.346 |
| Total number of observations | 216867 | 32990 |
| Number of reflections | 30999 | 4552 |
| <I/σ(I)> | 7.7 | 2.2 |
| Completeness [%] | 98.9 | |
| Redundancy | 7 | 7.2 |
| CC(1/2) | 0.992 | 0.852 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 291 | 0.2M Ammonium sulfate, 0.1M MES, pH6.9, 30% w/v PEG5000 MME |
