6LG4

crystal structure of the first bromodomain of human BRD4 in complex with compound BDF-1024

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	32.729, 47.318, 78.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.230 - 1.850
R-factor	0.1954
Rwork	0.193
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z5t
RMSD bond length	0.007
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.230	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.158	0.576
Number of reflections	10897	1073
<I/σ(I)>	17.66
Completeness [%]	96.8
Redundancy	6.4
CC(1/2)	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	10-15% glycerol, 4M sodium formate