7MLS

X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23)

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	32.960, 47.496, 79.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.460 - 1.260
R-factor	0.1256
Rwork	0.124
R-free	0.14630
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]	47.500	47.500	1.280
High resolution limit [Å]	1.260	6.900	1.260
Rmerge	0.045	0.058	0.082
Rmeas	0.051	0.068	0.092
Rpim	0.022	0.033	0.041
Total number of observations		882	7246
Number of reflections	66134	207	1633
<I/σ(I)>	23.5	34.4	11.9
Completeness [%]	98.6	86	97.1
Redundancy	4.7	4.3	4.4
CC(1/2)	0.994	0.962	0.992

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