7MLQ

X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26)

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	2020-12-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	37.123, 44.019, 79.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.780 - 1.320
R-factor	0.1412
Rwork	0.140
R-free	0.16240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6wgx
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.560	79.560	1.340
High resolution limit [Å]	1.320	6.990	1.320
Rmerge	0.034	0.024	0.675
Rmeas	0.038	0.028	0.783
Rpim	0.018	0.013	0.390
Total number of observations		966	6256
Number of reflections	60065	240	1637
<I/σ(I)>	19.6	54.5	1.8
Completeness [%]	98.7	89.7	99.6
Redundancy	4.2	4	3.8
CC(1/2)	0.999	0.999	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol