7MRB

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-III-53

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	2018-10-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	38.190, 43.370, 78.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.160 - 1.200
R-factor	0.1723
Rwork	0.172
R-free	0.18960
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]	29.160	29.160	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.075	0.073	0.137
Rmeas	0.079	0.078	0.146
Total number of observations	522943
Number of reflections	41371	508	2926
<I/σ(I)>	24.58	28.43	12.38
Completeness [%]	99.2	93.4	96
Redundancy	12.64	9.614	9.102
CC(1/2)	0.996	0.989	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350