5KX8
Irak4-inhibitor co-structure
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 | 2011-12-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.700, 139.880, 87.440 |
| Unit cell angles | 90.00, 125.25, 90.00 |
Refinement procedure
| Resolution | 45.000 - 2.671 |
| R-factor | 0.2056 |
| Rwork | 0.204 |
| R-free | 0.23270 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS (December 29, 2011) |
| Data scaling software | SCALA |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.000 | 2.680 |
| High resolution limit [Å] | 2.671 | 2.671 |
| Rmerge | 0.050 | 0.576 |
| Number of reflections | 39609 | |
| <I/σ(I)> | 15.8 | 2.5 |
| Completeness [%] | 99.7 | 99.7 |
| Redundancy | 3.4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 289 | 1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68 |
