7R9C

Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 2 21 21
Unit cell lengths	29.948, 37.553, 110.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.570 - 1.500
R-factor	0.1703
Rwork	0.168
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wgx
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.570	35.570	1.530
High resolution limit [Å]	1.500	8.230	1.500
Rmerge	0.068	0.026	1.422
Rmeas	0.076	0.029	1.601
Rpim	0.034	0.012	0.715
Total number of observations	94421	617	3435
Number of reflections	19998	138	776
<I/σ(I)>	16.6	62	1
Completeness [%]	97.0	90.1	80.6
Redundancy	4.7	4.5	4.4
CC(1/2)	0.998	0.998	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M bis-tris propane, 20 % PEG 3350