5TI6

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881

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	2014-06-01
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	37.330, 43.760, 78.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.365 - 1.704
Rwork	0.132
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o7a
RMSD bond length	0.010
RMSD bond angle	1.296
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]	39.365		1.750
High resolution limit [Å]	1.700	7.620	1.700
Rmerge	0.103	0.081	0.269
Number of reflections	14431
<I/σ(I)>	13.42	18.71	5.96
Completeness [%]	98.4	99	88.5
Redundancy	6.8
CC(1/2)	0.994	0.995	0.940

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 8841881