7RXR

Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	42.106, 59.345, 111.443
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.720 - 1.410
R-factor	0.1517
Rwork	0.150
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jt4
RMSD bond length	0.013
RMSD bond angle	1.219
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]	111.440	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.049	0.726
Number of reflections	54825	2590
<I/σ(I)>	16
Completeness [%]	99.7
Redundancy	5.7
CC(1/2)	0.999	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	PEG 3350