7RXT

Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-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-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 2 21 21
Unit cell lengths	30.067, 41.663, 110.479
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.980 - 1.680
R-factor	0.2022
Rwork	0.201
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jt4
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	110.480	110.480	1.710
High resolution limit [Å]	1.680	9.030	1.680
Rmerge	0.059	0.037	0.516
Rmeas	0.066	0.043	0.581
Rpim	0.029	0.022	0.261
Total number of observations	77912	499	3552
Number of reflections	16435	135	772
<I/σ(I)>	20.5	60.3	2.7
Completeness [%]	99.0	93.8	93.8
Redundancy	4.7	3.7	4.6
CC(1/2)	0.998	0.993	0.853

Crystallization Conditions

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