8WY3

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21

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
Wavelength(s)	0.97918
Spacegroup name	P 61 2 2
Unit cell lengths	140.409, 140.409, 134.482
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	121.600 - 2.780
R-factor	0.18797
Rwork	0.186
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wjs
RMSD bond length	0.017
RMSD bond angle	1.978
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]	134.480	2.930
High resolution limit [Å]	2.780	2.780
Rmerge	0.224	1.289
Rmeas	0.232	1.337
Rpim	0.058	0.349
Total number of observations	307458	41839
Number of reflections	19675	2897
<I/σ(I)>	9	2.3
Completeness [%]	97.0
Redundancy	15.6	14.4
CC(1/2)	0.996	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	2.0 M Sodium formate, 0.1 M Tris pH 8.5