6U0D
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00018 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.470, 42.380, 80.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.950 - 1.430 |
| R-factor | 0.188 |
| Rwork | 0.185 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ku3 |
| Data reduction software | iMOSFLM (7.2.2) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.16-3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.954 | 1.450 |
| High resolution limit [Å] | 1.429 | 1.430 |
| Rmerge | 0.167 | 2.225 |
| Rmeas | 0.188 | 2.494 |
| Rpim | 0.084 | 1.096 |
| Total number of observations | 110290 | 5602 |
| Number of reflections | 24020 | 1197 |
| <I/σ(I)> | 5.3 | 1.3 |
| Completeness [%] | 98.7 | 99.6 |
| Redundancy | 4.7 | 4.7 |
| CC(1/2) | 0.989 | 0.437 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 mM HEPES, 15% PEG 3350 at pH 7.5 |
