6CD5

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26

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	PIXEL
Collection date	2015-08-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	40.120, 42.278, 84.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.272 - 1.580
R-factor	0.1721
Rwork	0.171
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.012
RMSD bond angle	1.313
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.880	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.038	0.634
Rpim	0.167
Number of reflections	20478	991
<I/σ(I)>	5.6
Completeness [%]	100.0	100
Redundancy	5.9	6
CC(1/2)	0.935	0.623

Crystallization Conditions

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