8P9H

Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437

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	2021-08-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.617, 52.499, 56.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.600 - 1.190
R-factor	0.1526
Rwork	0.151
R-free	0.17330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.990
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]	42.620	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.090	0.789
Number of reflections	40101	1897
<I/σ(I)>	11.1	2.3
Completeness [%]	96.4	93.7
Redundancy	6.7	6.3
CC(1/2)	0.996	0.815

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 NB437. Reservoir buffer: 25% PEG 3350, 0.2 M Na nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.9. Vol. ratio 1:2