8SCE
Crystal structure of IRAK4-HSA complexed with N-[(2R)-2-FLUORO-3-HYDROXY-3-METHYLBUTYL]-6-[(5-FLUOROPYRI-YL)AMINO]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-12-05 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 135.812, 140.235, 86.949 |
| Unit cell angles | 90.00, 126.14, 90.00 |
Refinement procedure
| Resolution | 43.000 - 1.890 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rpim | 0.046 | 0.498 |
| Number of reflections | 102853 | 10120 |
| <I/σ(I)> | 8.3 | 1.8 |
| Completeness [%] | 98.2 | 97.3 |
| Redundancy | 3.9 | 3.9 |
| CC(1/2) | 0.695 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Crystallization conditions: 2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K |
