7V2J

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	193
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	34.215, 47.347, 77.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.470 - 2.240
R-factor	0.1844
Rwork	0.181
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z1s
RMSD bond length	0.015
RMSD bond angle	1.733
Data reduction software	DIALS
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]	40.470	2.310
High resolution limit [Å]	2.240	2.240
Rmerge	0.094	0.169
Rmeas	0.099	0.177
Rpim	0.028	0.051
Number of reflections	6504	583
<I/σ(I)>	18.8
Completeness [%]	99.9	100
Redundancy	12.4	11.8
CC(1/2)	0.997	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1 M TRIS HCl, pH 8.5, 8% PEG8000