7RXS

Crystal of BRD4(D1) with 2-[(3S)-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	30.193, 41.446, 110.199
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.790 - 1.430
R-factor	0.1922
Rwork	0.190
R-free	0.22820
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]	41.450	41.450	1.460
High resolution limit [Å]	1.430	7.840	1.430
Rmerge	0.053	0.030	0.650
Rmeas	0.061	0.034	0.736
Rpim	0.028	0.014	0.336
Total number of observations	123698	812	4786
Number of reflections	25500	178	1128
<I/σ(I)>	16.1	55.1	2
Completeness [%]	97.1	91.7	91.3
Redundancy	4.9	4.6	4.2
CC(1/2)	0.998	0.999	0.901

Crystallization Conditions

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