7MR9

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-153

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	PIXEL
Collection date	2018-02-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	37.440, 44.310, 77.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.520 - 1.190
R-factor	0.173
Rwork	0.173
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.520	38.520	1.220
High resolution limit [Å]	1.190	5.320	1.190
Rmerge	0.097	0.063	0.633
Rmeas	0.100	0.066	0.663
Total number of observations	513971
Number of reflections	38288	541	1787
<I/σ(I)>	18.31	31.27	6.74
Completeness [%]	90.3	98.7	57.9
Redundancy	13.424	11.736	12.17
CC(1/2)	0.998	0.998	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350