8ZM8
Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221
This is a non-PDB format compatible entry.
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 | 2024-01-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 142.067, 142.067, 134.141 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 123.030 - 3.000 |
| R-factor | 0.20962 |
| Rwork | 0.207 |
| R-free | 0.26451 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7wjs |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.472 |
| 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] | 123.030 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.167 | 1.530 |
| Rmeas | 0.172 | 1.571 |
| Rpim | 0.039 | 0.352 |
| Total number of observations | 311428 | 51074 |
| Number of reflections | 16573 | 2607 |
| <I/σ(I)> | 12.4 | 2.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 18.8 | 19.6 |
| CC(1/2) | 0.998 | 0.882 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 1.0 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic / pH 8.2 |
