7WKY
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 193 |
| Detector technology | PIXEL |
| Collection date | 2021-10-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 140.846, 140.846, 131.832 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 121.980 - 2.830 |
| R-factor | 0.1816 |
| Rwork | 0.178 |
| R-free | 0.24650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6viw |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.566 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 121.980 | 70.420 | 2.980 |
| High resolution limit [Å] | 2.830 | 8.950 | 2.830 |
| Rmerge | 0.101 | 0.043 | 0.647 |
| Rmeas | 0.112 | 0.048 | 0.710 |
| Rpim | 0.046 | 0.021 | 0.289 |
| Total number of observations | 2871 | 15569 | |
| Number of reflections | 18670 | 657 | 2692 |
| <I/σ(I)> | 10.6 | 25.4 | 2.2 |
| Completeness [%] | 98.6 | 95.7 | 99.8 |
| Redundancy | 5.5 | 4.4 | 5.8 |
| CC(1/2) | 0.997 | 0.997 | 0.887 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 1.2 M Potassium sodium tartrate tetrahydrate, 0.1 M BIS-TRIS propane pH 7.0 |
