7AXR
Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-13 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.000031 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.590, 43.796, 78.438 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.220 - 1.500 |
R-factor | 0.1931 |
Rwork | 0.191 |
R-free | 0.22670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lyw |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2-3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.220 | 39.220 | 1.530 |
High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
Rmerge | 0.068 | 0.023 | 0.857 |
Rmeas | 0.073 | 0.026 | 0.910 |
Rpim | 0.024 | 0.010 | 0.302 |
Total number of observations | 181504 | 1059 | 8787 |
Number of reflections | 20855 | 166 | 981 |
<I/σ(I)> | 18 | 56.1 | 2.5 |
Completeness [%] | 97.6 | 99.4 | 95.5 |
Redundancy | 8.7 | 6.4 | 9 |
CC(1/2) | 0.999 | 1.000 | 0.848 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 35% Tacsimate pH 7.0 |