5I86

Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-02
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	33.993, 42.002, 49.800
Unit cell angles	96.77, 109.70, 99.39

Refinement procedure

Resolution	40.710 - 1.050
R-factor	0.14
Rwork	0.139
R-free	0.16140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.010
RMSD bond angle	1.583
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	1.090
High resolution limit [Å]	1.050	2.260	1.050
Rmerge	0.032	0.021	0.376
Total number of observations	239112
Number of reflections	108956
<I/σ(I)>	13
Completeness [%]	92.7	95.8	87.8
Redundancy	2.2	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2 M potassium thiocyanate, 0.1 M Bis-Tris, pH 5.5, 5% v/v ethylene glycol, 23% PEG3350