7MCE

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-16
Detector	RAYONIX MX-300
Wavelength(s)	0.980
Spacegroup name	P 31 2 1
Unit cell lengths	42.500, 42.500, 124.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.310 - 1.760
R-factor	0.2461
Rwork	0.243
R-free	0.28820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.760	1.760
Number of reflections	13707	1314
<I/σ(I)>	19.1	3
Completeness [%]	99.7	99.8
Redundancy	10	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	60% Tacsimate, pH 7.0