4NYX

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
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	I 1 2 1
Unit cell lengths	40.047, 34.358, 90.934
Unit cell angles	90.00, 97.72, 90.00

Refinement procedure

Resolution	38.290 - 1.100
R-factor	0.1199
Rwork	0.119
R-free	0.13480
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	1.741
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.060	45.060	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge	0.022	0.018	0.105
Number of reflections	49269
<I/σ(I)>	23.4	58.3	7
Completeness [%]	98.6	97	96.6
Redundancy	3.1	3.1	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.05M CaCl2, 0.1M TRIS, 20.0% PEG 6K, 10.0% EtGly, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K