6MO9
N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97741 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.003, 55.629, 68.340 |
| Unit cell angles | 90.00, 95.04, 90.00 |
Refinement procedure
| Resolution | 34.038 - 1.801 |
| R-factor | 0.1957 |
| Rwork | 0.194 |
| R-free | 0.23300 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.954 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.7_650) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.045 | 0.272 |
| Number of reflections | 123834 | |
| <I/σ(I)> | 22.4 | 3.55 |
| Completeness [%] | 99.0 | 100 |
| Redundancy | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 24% PEG 3350 175mM ammonium sulfate 100mM HEPES pH8.2 |
