6MH1

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2016-06-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	41.830, 59.510, 111.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.755 - 1.600
R-factor	0.1613
Rwork	0.159
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.259
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.755	29.755	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.033	0.027	0.126
Rmeas	0.036	0.029	0.156
Total number of observations	169551
Number of reflections	36520	462	2267
<I/σ(I)>	28.58	48.52	6.88
Completeness [%]	97.3	93.1	82.9
Redundancy	4.643	5.738	2.719
CC(1/2)	0.999	0.999	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 HU-10