7UGF

First bromodomain of BRD4 liganded with BMS-536924

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	93
Detector technology	PIXEL
Collection date	2020-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03319
Spacegroup name	P 21 21 21
Unit cell lengths	37.400, 44.260, 78.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.320 - 1.450
R-factor	0.1725
Rwork	0.171
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kj0
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.320	1.490
High resolution limit [Å]	1.450	1.450
Rmeas	0.055	0.247
Number of reflections	23514	1512
<I/σ(I)>	19.7	4.6
Completeness [%]	98.6
Redundancy	6.3
CC(1/2)	0.999	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.2M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350