5TI2

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	37.150, 43.910, 78.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.018 - 1.650
R-factor	0.1277
Rwork	0.125
R-free	0.18060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o7a
RMSD bond length	0.011
RMSD bond angle	1.304
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]	27.018		1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.023	0.019	0.058
Number of reflections	15694
<I/σ(I)>	42.78	71.57	14.94
Completeness [%]	97.5	94.9	85.2
Redundancy	4.5
CC(1/2)	1.000	0.999	0.995

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 7635936