8ZMB
Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13195
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2023-12-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97861 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 140.990, 140.990, 132.270 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.410 - 2.790 |
| R-factor | 0.2044 |
| Rwork | 0.202 |
| R-free | 0.24354 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7wjs |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.398 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.410 | 2.940 |
| High resolution limit [Å] | 2.790 | 2.790 |
| Rmerge | 0.129 | 2.819 |
| Rmeas | 0.132 | 2.881 |
| Rpim | 0.027 | 0.590 |
| Total number of observations | 66722 | |
| Number of reflections | 19901 | 2851 |
| <I/σ(I)> | 20 | 1.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 22.4 | 23.4 |
| CC(1/2) | 1.000 | 0.762 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M BIS-TRIS pH 6.5, 2.0 M Ammonium sulfate |
