8P9J

Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500

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	2021-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.304, 50.958, 53.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.920 - 1.420
R-factor	0.1721
Rwork	0.170
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.935
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]	44.300	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.051	0.903
Number of reflections	22649	1088
<I/σ(I)>	16.8	2.2
Completeness [%]	96.8
Redundancy	6.6
CC(1/2)	0.998	0.844

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 NB500. Crystallization buffer: 25% PEG 3350, 0.1 M Na nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.3. Vol ratio 1:1