6SE4
Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.520, 43.970, 79.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.510 - 1.380 |
| R-factor | 0.14948 |
| Rwork | 0.148 |
| R-free | 0.17905 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mxf |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.510 | 1.420 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Rmerge | 0.055 | 1.257 |
| Number of reflections | 27586 | 1998 |
| <I/σ(I)> | 14.7 | 1 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 6.1 | 4.2 |
| CC(1/2) | 1.000 | 0.602 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 60% MPD, 0.1M MIB pH 8.0 |
