5I83

Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986

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	2012-09-09
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	33.832, 50.885, 80.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.580 - 1.350
R-factor	0.1467
Rwork	0.144
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.010
RMSD bond angle	1.463
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	1.400
High resolution limit [Å]	1.350	2.910	1.350
Rmerge	0.080	0.062	0.631
Total number of observations	175849
Number of reflections	30903
<I/σ(I)>	10.2
Completeness [%]	99.8	98.6	100
Redundancy	5.7	5.1	5.8

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