6UWU
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0516
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | RIGAKU MICROMAX-003 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-19 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54056 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.004, 44.464, 78.177 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.357 - 2.000 |
| R-factor | 0.1882 |
| Rwork | 0.180 |
| R-free | 0.26060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6u0d |
| Data reduction software | CrysalisPro (171.39.46) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.16-3549-000) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.360 | 29.360 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.227 | 0.051 | 0.859 |
| Rmeas | 0.244 | 0.057 | 0.939 |
| Rpim | 0.087 | 0.025 | 0.365 |
| Total number of observations | 69178 | 653 | 3756 |
| Number of reflections | 9168 | 127 | 614 |
| <I/σ(I)> | 7.3 | 15.6 | 2.1 |
| Completeness [%] | 99.5 | 97.5 | 93.5 |
| Redundancy | 7.5 | 5.1 | 6.1 |
| CC(1/2) | 0.990 | 0.997 | 0.649 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 mM sodium sulfate, 10% (v/v) ethylene glycol and 18% (w/v) PEG 3350 |
