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