7WJS

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	197
Detector technology	PIXEL
Collection date	2021-10-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97911
Spacegroup name	P 61 2 2
Unit cell lengths	141.205, 141.205, 132.727
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.970 - 2.730
R-factor	0.1826
Rwork	0.181
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6viw
RMSD bond length	0.010
RMSD bond angle	1.462
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.970	2.860
High resolution limit [Å]	2.730	2.730
Rmerge	0.083	0.747
Rmeas	0.092	0.833
Rpim	0.039	0.363
Number of reflections	21133	2760
<I/σ(I)>	12.9
Completeness [%]	99.4	100
Redundancy	5.4	5.2
CC(1/2)	0.997	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	1.5 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS propane pH 7.0