7LAY

Crystal structure of the first bromodomain (BD1) of human BRD3 bound to SG3-179

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	2019-03-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	48.007, 61.643, 93.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.729 - 1.450
R-factor	0.1664
Rwork	0.166
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nxb
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.097	0.056	0.354
Rmeas	0.107	0.061	0.447
Rpim	0.045	0.023	0.268
Total number of observations	185069
Number of reflections	49274	2718	2258
<I/σ(I)>	20.5
Completeness [%]	98.3	99.8	92.2
Redundancy	3.8	6.7	2.6
CC(1/2)		0.994	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 5.5, 25 % w/v Polyethylene glycol 3,350