5Z5T

The first bromodomain of BRD4 with compound BDF-2141

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	2016-10-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	33.099, 47.337, 78.122
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.480 - 1.991
R-factor	0.2069
Rwork	0.204
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h21
RMSD bond length	0.007
RMSD bond angle	0.955
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.480	2.062
High resolution limit [Å]	1.991	1.991
Number of reflections	8867
<I/σ(I)>	25.24
Completeness [%]	100.0
Redundancy	2

Crystallization Conditions

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