7C2V
Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-12-22 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.759, 138.589, 87.359 |
| Unit cell angles | 90.00, 124.50, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.440 |
| R-factor | 0.1983 |
| Rwork | 0.196 |
| R-free | 0.25330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oib |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.522 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.570 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rmerge | 0.133 | 0.700 |
| Number of reflections | 51404 | 7467 |
| <I/σ(I)> | 6.2 | 2.8 |
| Completeness [%] | 98.9 | |
| Redundancy | 2.8 | |
| CC(1/2) | 0.800 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 298 | 0.1 M sodium acetate pH 5.4, 2.3 M sodium malonate |
