5ULA
Crystal Structure of the First Bromodomain of Human BRD4 in Complex With Cyclic Vinylogous Amide Inhibitor MS402
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-04-25 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 32 |
| Unit cell lengths | 47.660, 47.660, 124.210 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 23.800 - 1.500 |
| R-factor | 0.137 |
| Rwork | 0.134 |
| R-free | 0.17800 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.261 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.800 | 1.540 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.060 | 0.439 |
| Number of reflections | 45567 | |
| <I/σ(I)> | 40 | 3.1 |
| Completeness [%] | 96.3 | 90.9 |
| Redundancy | 5.7 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 4.3 M SODIUM CHLORIDE, 0.1 M HEPES PH 7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K |
