5WA5

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	44.227, 51.673, 56.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.270 - 1.172
R-factor	0.1513
Rwork	0.151
R-free	0.15780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.008
RMSD bond angle	1.361
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.670	1.190
High resolution limit [Å]	1.170	1.170
Rmerge	0.038	0.446
Rpim	0.018	0.395
Number of reflections	43365	1508
<I/σ(I)>	25.7
Completeness [%]	97.5	70.7
Redundancy	5	1.8
CC(1/2)	0.999	0.711

Crystallization Conditions

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