8WYG
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2023-09-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 91.782, 95.497, 109.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.850 - 3.130 |
| R-factor | 0.19786 |
| Rwork | 0.195 |
| R-free | 0.25677 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7wni |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.764 |
| 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] | 109.080 | 3.350 |
| High resolution limit [Å] | 3.130 | 3.130 |
| Rmerge | 0.364 | 0.726 |
| Rmeas | 0.400 | 0.794 |
| Rpim | 0.163 | 0.317 |
| Total number of observations | 104944 | 19315 |
| Number of reflections | 17520 | 3115 |
| <I/σ(I)> | 5.9 | 1.9 |
| Completeness [%] | 100.0 | |
| Redundancy | 6 | 6.2 |
| CC(1/2) | 0.951 | 0.717 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 60% v/v Tacsimate pH 7.0 |
