8B98

Crystal structure of the human BRD4-BD1 bromodomain in complex with the inhibitor CRCM5483

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9919
Spacegroup name	P 21 21 21
Unit cell lengths	44.295, 48.084, 58.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.261 - 1.495
R-factor	0.1781
Rwork	0.177
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.261	4.450	1.590
High resolution limit [Å]	1.495	3.160	1.500
Number of reflections	20367	863	3011
<I/σ(I)>	19.39
Completeness [%]	98.3
Redundancy	7.7
CC(1/2)	0.990	0.990	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	0.3M NaNO3, 18% PEG3350