5TI4

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-03
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	36.970, 44.010, 78.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.343 - 1.620
Rwork	0.131
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o7a
RMSD bond length	0.009
RMSD bond angle	1.200
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]	29.343		1.660
High resolution limit [Å]	1.620	7.240	1.620
Rmerge	0.041	0.026	0.243
Number of reflections	16731
<I/σ(I)>	22.03	51.72	3.5
Completeness [%]	98.8	96	87.7
Redundancy	4.5
CC(1/2)	0.999	0.999	0.857

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 8841871