6Q3Y
Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-14 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.918400 |
| Spacegroup name | P 1 |
| Unit cell lengths | 30.340, 39.530, 56.030 |
| Unit cell angles | 83.93, 75.64, 89.75 |
Refinement procedure
| Resolution | 39.300 - 1.200 |
| R-factor | 0.14318 |
| Rwork | 0.142 |
| R-free | 0.17595 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.499 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.300 | 1.220 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.055 | |
| Number of reflections | 65153 | 3007 |
| <I/σ(I)> | 9.6 | |
| Completeness [%] | 83.0 | 76.9 |
| Redundancy | 3.7 | |
| CC(1/2) | 0.886 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 30% pentaerythritol ethoxylate 15/4, 0.05 ammonium sulfate, 0.1M bis-tris pH6.5 |
