7C2W
Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002+ |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-05-09 |
| Detector | RIGAKU |
| Wavelength(s) | 1.5 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 137.630, 140.802, 86.496 |
| Unit cell angles | 90.00, 127.64, 90.00 |
Refinement procedure
| Resolution | 29.620 - 3.200 |
| R-factor | 0.2662 |
| Rwork | 0.261 |
| R-free | 0.35500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nru |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.134 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0001) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 3.210 |
| High resolution limit [Å] | 3.140 | 3.140 |
| Rmerge | 0.095 | 0.380 |
| Number of reflections | 21131 | 2073 |
| <I/σ(I)> | 2.4 | 2.3 |
| Completeness [%] | 89.9 | 86.8 |
| Redundancy | 2.4 | |
| CC(1/2) | 0.760 | 0.750 |
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 |
