6V1U

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to TP-472

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	37.500, 44.420, 78.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.822 - 1.730
R-factor	0.1714
Rwork	0.170
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.006
RMSD bond angle	0.795
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1-2575_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.822	33.822	1.770
High resolution limit [Å]	1.730	7.740	1.730
Rmerge	0.072	0.056	0.299
Rmeas	0.079	0.062	0.324
Total number of observations	95838
Number of reflections	14182	188	1062
<I/σ(I)>	25.79	33.31	14.39
Completeness [%]	99.6	97.4	100
Redundancy	6.758	4.872	7.193
CC(1/2)	0.997	0.995	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M (NH4)2SO4, 0.1 M Tris (pH 8.5), and 25% PEG 3350