8GA2

Bromodomain of CBP liganded with inhibitor iCBP5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	93
Detector technology	PIXEL
Collection date	2021-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	45.860, 107.010, 55.830
Unit cell angles	90.00, 113.98, 90.00

Refinement procedure

Resolution	46.050 - 1.850
R-factor	0.1923
Rwork	0.191
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.159
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE (Jan 10, 2022)
Phasing software	PHENIX (1.20.1-4487)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.050	1.900
High resolution limit [Å]	1.850	1.850
Rmeas	0.082	0.666
Number of reflections	41493	2829
<I/σ(I)>	16	4.6
Completeness [%]	98.7	91.9
Redundancy	6.5	5.2
CC(1/2)	0.998	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	0.2 M Magnesium chloride hexahydrate; 0.1 M TRIS hydrochloride pH 8.5; 30% w/v Polyethylene glycol 4,000