6SXX

Crystal structure of the bromodomain of human CREBBP in complex with ACA007

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	H 3
Unit cell lengths	122.348, 122.348, 39.964
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.390 - 2.010
R-factor	0.1983
Rwork	0.196
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.007
RMSD bond angle	0.891
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	XDS
Phasing software	PHENIX (1.16_3549)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.910	1.910
Rmerge		0.840
Rmeas	0.070	0.840
Number of reflections	17375	2766
<I/σ(I)>	14.7	2.02
Completeness [%]	99.8
Redundancy	5.17
CC(1/2)	0.999	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	25% PEG3350, 0.2 M Potassium thiocyanate, 5% EtGly