7AXR

Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-13
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000031
Spacegroup name	P 21 21 21
Unit cell lengths	37.590, 43.796, 78.438
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.220 - 1.500
R-factor	0.1931
Rwork	0.191
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyw
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.220	39.220	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.068	0.023	0.857
Rmeas	0.073	0.026	0.910
Rpim	0.024	0.010	0.302
Total number of observations	181504	1059	8787
Number of reflections	20855	166	981
<I/σ(I)>	18	56.1	2.5
Completeness [%]	97.6	99.4	95.5
Redundancy	8.7	6.4	9
CC(1/2)	0.999	1.000	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	35% Tacsimate pH 7.0