7LH8

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2017-12-01
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	44.880, 49.430, 53.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.190 - 1.750
R-factor	0.1763
Rwork	0.173
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vbp
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.200	1.800
High resolution limit [Å]	1.750	1.750
Rmeas	0.076	0.920
Number of reflections	12416	894
<I/σ(I)>	21.9	2.6
Completeness [%]	100.0	100
Redundancy	7.1	7.1
CC(1/2)	0.990	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	0.2 M Sodium chloride, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350