8P9I
Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.685, 51.485, 53.112 |
Unit cell angles | 90.00, 91.02, 90.00 |
Refinement procedure
Resolution | 44.680 - 1.230 |
R-factor | 0.168 |
Rwork | 0.167 |
R-free | 0.19330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.971 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.700 | 1.250 |
High resolution limit [Å] | 1.230 | 1.230 |
Rmerge | 0.072 | 0.781 |
Number of reflections | 68247 | 3276 |
<I/σ(I)> | 8.8 | 2.3 |
Completeness [%] | 97.6 | 95.4 |
Redundancy | 4.9 | 4.8 |
CC(1/2) | 0.991 | 0.835 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB462. Crystallization buffer: 24% PEG 3350, 0.15 M Na formate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.6. Vol. ratio 1:2 |