6MOA
C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole 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 | 2015-08-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97741 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 31.947, 52.514, 72.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.202 - 1.271 |
| R-factor | 0.1662 |
| Rwork | 0.165 |
| R-free | 0.17900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.802 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.290 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmerge | 0.032 | 0.209 |
| Number of reflections | 108525 | 1580 |
| <I/σ(I)> | 28.4 | |
| Completeness [%] | 99.1 | 98.4 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 12% PEG 1000 100mM NaTris-HCl pH 8.4 |
