8WY7
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22
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 |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 140.150, 140.150, 134.299 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 121.370 - 2.830 |
| R-factor | 0.20842 |
| Rwork | 0.205 |
| R-free | 0.28074 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.870 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MERLOT |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 134.300 | 2.980 |
| High resolution limit [Å] | 2.830 | 2.830 |
| Rmerge | 0.208 | 0.949 |
| Rmeas | 0.214 | 0.971 |
| Rpim | 0.052 | 0.204 |
| Total number of observations | 317495 | 56702 |
| Number of reflections | 18153 | 2736 |
| <I/σ(I)> | 20 | 2.4 |
| Completeness [%] | 94.7 | |
| Redundancy | 17.5 | 20.7 |
| CC(1/2) | 0.998 | 0.803 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 2.0 M Sodium formate, 0.1 M Tris pH 8.5 |
