8WXY

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97918
Spacegroup name	P 61 2 2
Unit cell lengths	140.323, 140.323, 135.226
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	121.520 - 2.870
R-factor	0.19141
Rwork	0.188
R-free	0.24902
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wjs
RMSD bond length	0.015
RMSD bond angle	1.890
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.520	3.030
High resolution limit [Å]	2.870	2.870
Rmerge	0.255	3.221
Rmeas	0.263	3.321
Rpim	0.064	0.805
Total number of observations		43584
Number of reflections	17823	2630
<I/σ(I)>	11.3	2.4
Completeness [%]	96.0
Redundancy	16.3	16.6
CC(1/2)	0.997	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	1.8 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic / pH 6.9