6FT4

Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.96861
Spacegroup name	P 21 21 21
Unit cell lengths	43.665, 48.982, 60.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.070 - 1.340
R-factor	0.1685
Rwork	0.166
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c 3dwy
RMSD bond length	0.016
RMSD bond angle	1.782
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.982	48.982	1.410
High resolution limit [Å]	1.340	4.240	1.340
Rmerge		0.039	0.660
Rmeas	0.072	0.042	0.738
Rpim	0.029	0.017	0.323
Total number of observations	181278
Number of reflections	29854	1065	4283
<I/σ(I)>	12.1	13.9	1.1
Completeness [%]	100.0	99.7	100
Redundancy	6.1	5.6	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	30% PEG1000 0.1M MMT pH 6.0