6CIS

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	40.890, 41.908, 84.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.776 - 1.510
R-factor	0.178
Rwork	0.176
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.011
RMSD bond angle	1.414
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.630	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.103	1.264
Rmeas	0.114	1.406
Rpim	0.048	0.602
Number of reflections	23381	1135
<I/σ(I)>	13.4	2
Completeness [%]	99.5	99
Redundancy	5.6	5.5
CC(1/2)	0.996	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350