8P9F

Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB161

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	2021-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.235, 52.686, 56.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.650 - 1.300
R-factor	0.181
Rwork	0.179
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.908
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	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.037	0.873
Number of reflections	31913	1587
<I/σ(I)>	22.5	2
Completeness [%]	99.9	100
Redundancy	6.5	6.5
CC(1/2)	0.999	0.846

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 NB161. Crystallization buffer: 25% PEG 3350, 0.15 M Na nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.6. Vol ratio 1:1