6F7B
Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-06-03 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 50.497, 60.093, 124.469 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.790 - 2.000 |
| R-factor | 0.201 |
| Rwork | 0.198 |
| R-free | 0.25374 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.497 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.790 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmeas | 0.049 | |
| Number of reflections | 26378 | |
| <I/σ(I)> | 21.6 | |
| Completeness [%] | 100.0 | |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.26 | 277 | 200mM MgCl2, 100mM Tris-HCl pH 7.26, 5% glycerol, 20% PEG 3350 |
