8P9L

Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512

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	2021-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.232, 52.397, 54.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.930 - 1.290
R-factor	0.1643
Rwork	0.163
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.833
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]	42.200	1.310
High resolution limit [Å]	1.290	1.290
Rmerge	0.027	1.005
Number of reflections	31310	1525
<I/σ(I)>	31.8	2.1
Completeness [%]	99.7
Redundancy	8.6
CC(1/2)	0.999	0.876

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 NB512. Reservoir buffer: 24% PEG 3350, 0.1 M Na/K Tartrate, 10% ethylene glycol, 0.1 M bis-tris propane pH 7.3. Vol ratio 1:2