5K76
IRAK4 in complex with Compound 28
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-08-27 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 88.051, 127.099, 142.078 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.380 - 2.740 |
| R-factor | 0.218 |
| Rwork | 0.217 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nru |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.380 | 2.750 |
| High resolution limit [Å] | 2.740 | 2.740 |
| Rmerge | 0.094 | 0.825 |
| Number of reflections | 20750 | |
| <I/σ(I)> | 13.9 | 2.3 |
| Completeness [%] | 97.0 | 98.2 |
| Redundancy | 8 | 8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 2.5 M ammonium sulfate, 0.1 M Hepes |
