8P9K

Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503

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	2022-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.318, 52.505, 55.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 1.250
R-factor	0.1569
Rwork	0.156
R-free	0.17480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.955
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]	42.300	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.036	0.392
Number of reflections	34045	1620
<I/σ(I)>	26.5	4.6
Completeness [%]	98.5	97
Redundancy	6.6	6.2
CC(1/2)	0.999	0.935

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 NB503. Crystallization buffer: 25% PEG 3350, 0.1 M Na malonate pH 7, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.3. Vol ratio 1:2