8V2F
Crystal structure of IRAK4 kinase domain with compound 9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.870, 140.680, 89.020 |
| Unit cell angles | 90.00, 124.00, 90.00 |
Refinement procedure
| Resolution | 49.140 - 2.090 |
| R-factor | 0.17014 |
| Rwork | 0.168 |
| R-free | 0.20754 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.589 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.140 | 2.165 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.139 | 1.170 |
| Rmeas | 0.151 | 1.265 |
| Rpim | 0.058 | 0.477 |
| Number of reflections | 85963 | 8596 |
| <I/σ(I)> | 13.07 | 2.35 |
| Completeness [%] | 99.9 | 99.95 |
| Redundancy | 6.8 | 7 |
| CC(1/2) | 0.997 | 0.668 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 1.8M ammonium citrate, 1.75mM compound (1.8% DMSO) |
