4NYW

Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-07-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 21 21 21
Unit cell lengths	34.966, 49.917, 80.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.690 - 1.430
R-factor	0.1638
Rwork	0.163
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of PDB entries 3DAI 3hmh 2grc 2oo1 2oss 2ouo 3d7c and 3DWY
RMSD bond length	0.014
RMSD bond angle	1.529
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.690	19.690	1.500
High resolution limit [Å]	1.420	4.510	1.420
Rmerge	0.097	0.059	0.866
Number of reflections	26470
<I/σ(I)>	15.1	45.4	2
Completeness [%]	98.4	98.9	98.4
Redundancy	11.7	13.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG 3350, 9% Ethylene Glycol, 0.18M KSCN, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K