6UYA
Crystal structure of Compound 19 bound to IRAK4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2015-12-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 140.882, 140.175, 87.559 |
| Unit cell angles | 90.00, 123.20, 90.00 |
Refinement procedure
| Resolution | 25.480 - 1.740 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NA |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.050 | 74.050 | 1.830 |
| High resolution limit [Å] | 1.740 | 5.500 | 1.740 |
| Rmerge | 0.063 | 0.039 | 0.628 |
| Rmeas | 0.072 | 0.045 | 0.720 |
| Rpim | 0.034 | 0.021 | 0.347 |
| Total number of observations | 632841 | 19726 | 91098 |
| Number of reflections | 145142 | 4645 | 21212 |
| <I/σ(I)> | 13.8 | 33.4 | 2.4 |
| Completeness [%] | 99.7 | 99.1 | 100 |
| Redundancy | 4.4 | 4.2 | 4.3 |
| CC(1/2) | 0.998 | 0.998 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 292 | 2.3M-2.7M ammonium sulfate, 0.1M HEPES Na pH 7.0-7.3 |
