8V2L
Crystal structure of IRAK4 kinase domain with compound 8
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.978565 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 84.735, 113.477, 134.828 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.850 - 2.430 |
| R-factor | 0.25522 |
| Rwork | 0.253 |
| R-free | 0.30246 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.368 |
| 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] | 71.850 | 2.517 |
| High resolution limit [Å] | 2.430 | 2.430 |
| Rmerge | 0.169 | 0.895 |
| Rmeas | 0.189 | 0.998 |
| Rpim | 0.083 | 0.435 |
| Number of reflections | 49657 | 4925 |
| <I/σ(I)> | 7.88 | 2.14 |
| Completeness [%] | 99.7 | 99.94 |
| Redundancy | 4.9 | 5.1 |
| CC(1/2) | 0.992 | 0.840 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | 0.1M MES, pH6.7, 0.2M Ammonium sulfate, 25% w/v PEG5000 MME |
