5DBM

Crystal structure of the CBP bromodomain in complex with CPI703

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	110.588, 34.034, 117.727
Unit cell angles	90.00, 103.93, 90.00

Refinement procedure

Resolution	50.000 - 1.860
R-factor	0.1746
Rwork	0.172
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.021
RMSD bond angle	1.987
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.094	0.038	0.680
Rmeas	0.111	0.045	0.803
Rpim	0.058	0.024	0.422
Total number of observations	132348
Number of reflections	36503
<I/σ(I)>	7.2
Completeness [%]	99.7	99.8	99
Redundancy	3.6	3.6	3.5
CC(1/2)		0.997	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	0.1 M BICINE:NaOH pH 9.0, 20% (w/v) PEG 6000 (CPI703)