8WXY
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2023-07-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 140.323, 140.323, 135.226 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 121.520 - 2.870 |
| R-factor | 0.19141 |
| Rwork | 0.188 |
| R-free | 0.24902 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7wjs |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.890 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 121.520 | 3.030 |
| High resolution limit [Å] | 2.870 | 2.870 |
| Rmerge | 0.255 | 3.221 |
| Rmeas | 0.263 | 3.321 |
| Rpim | 0.064 | 0.805 |
| Total number of observations | 43584 | |
| Number of reflections | 17823 | 2630 |
| <I/σ(I)> | 11.3 | 2.4 |
| Completeness [%] | 96.0 | |
| Redundancy | 16.3 | 16.6 |
| CC(1/2) | 0.997 | 0.621 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 277 | 1.8 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic / pH 6.9 |
