8P9G

Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390

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	2021-05-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.236, 52.733, 56.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.700 - 1.100
R-factor	0.15673936071
Rwork	0.155
R-free	0.18299
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.876
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.200	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.039	0.795
Number of reflections	51898	2484
<I/σ(I)>	22	2.4
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.999	0.825

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 NB390. Crystallization buffer: 25% PEG 3350, 0.2 M Na formate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.9. Vol. ratio 1:1