7YQ9
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 11C |
Synchrotron site | PAL/PLS |
Beamline | 11C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.498, 32.398, 79.474 |
Unit cell angles | 90.00, 89.99, 90.00 |
Refinement procedure
Resolution | 47.500 - 1.500 |
R-factor | 0.1803 |
Rwork | 0.179 |
R-free | 0.20050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6kek |
RMSD bond length | 0.007 |
RMSD bond angle | 0.941 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmeas | 0.066 | 0.314 |
Rpim | 0.025 | 0.123 |
Number of reflections | 38524 | 1795 |
<I/σ(I)> | 25.85 | 5.4 |
Completeness [%] | 97.6 | 89.9 |
Redundancy | 6.6 | 5.8 |
CC(1/2) | 0.999 | 0.962 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 287 | protein concentration 12 mg/mL Protein storage buffer: 10 mM HEPES pH 7.5, 500 mM NaCl, 5% glycerol 10 mM DTT Reservoir solution: 6M sodium formate, 6% glycerol Protein: reservoir solution=1:1 co-crystallization: added 5mM chemical and incubated overnight at 4 celsius |