5TI5

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-06-02
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	35.120, 46.510, 77.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.457 - 1.830
R-factor	0.1665
Rwork	0.164
R-free	0.21360
RMSD bond length	0.007
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.457		1.880
High resolution limit [Å]	1.830	8.180	1.830
Rmerge	0.081	0.059	0.389
Number of reflections	11742
<I/σ(I)>	14.85	26.49	4.81
Completeness [%]	99.7	92	99.9
Redundancy	6.9
CC(1/2)	0.998	0.997	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM 8841880