6N8G
IRAK4 bound to benzoxazole compound
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 | IMAGE PLATE |
| Collection date | 2015-08-22 |
| Detector | MAR555 FLAT PANEL |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.955, 141.927, 88.095 |
| Unit cell angles | 90.00, 124.58, 90.00 |
Refinement procedure
| Resolution | 90.600 - 2.000 |
| R-factor | 0.1767 |
| Rwork | 0.174 |
| R-free | 0.21980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.085 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.061 | 0.031 | 0.762 |
| Rmeas | 0.071 | 0.037 | 0.889 |
| Rpim | 0.036 | 0.019 | 0.455 |
| Total number of observations | 370550 | ||
| Number of reflections | 97136 | 9839 | 9653 |
| <I/σ(I)> | 9.6 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 3.8 | 3.8 | 3.8 |
| CC(1/2) | 0.998 | 0.661 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.6-1.7 M Sodium Malonate, pH 7.0, 100-150 mM Sodium acetate, 10 mM DTT |
