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 |