8B96

Crystal structure of the human BRD4-BD1 bromodomain in complex with the inhibitor CRCM5464

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	2018-06-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	44.431, 47.338, 58.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.702 - 1.338
R-factor	0.1666
Rwork	0.165
R-free	0.19450
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]	36.702	3.990	1.420
High resolution limit [Å]	1.338	2.830	1.338
Number of reflections	27993	1168	4220
<I/σ(I)>	20.7
Completeness [%]	98.9
Redundancy	4.3
CC(1/2)	0.990	0.990	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	0.3M NaNO3, 16% PEG3350, 5% Ethylene Glycol