6YIN
Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.915870 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.603, 48.347, 58.962 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.390 - 1.530 |
| R-factor | 0.2062 |
| Rwork | 0.204 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.161 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.900 | 58.900 | 1.610 |
| High resolution limit [Å] | 1.520 | 4.820 | 1.520 |
| Rmerge | 0.036 | 0.746 | |
| Rmeas | 0.054 | 0.040 | 0.810 |
| Rpim | 0.022 | 0.017 | 0.311 |
| Number of reflections | 18722 | 678 | 2686 |
| <I/σ(I)> | 15.1 | 13.2 | 1 |
| Completeness [%] | 99.9 | 99.8 | 100 |
| Redundancy | 6.3 | 5.4 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG1000 0.1M MIB pH 7.0 |
