6YIK

Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976250
Spacegroup name	P 1 21 1
Unit cell lengths	80.230, 43.907, 88.270
Unit cell angles	90.00, 110.06, 90.00

Refinement procedure

Resolution	48.150 - 1.700
R-factor	0.1569
Rwork	0.156
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.019
RMSD bond angle	2.374
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.151	48.151	1.790
High resolution limit [Å]	1.697	5.360	1.700
Rmerge		0.041	0.429
Rmeas	0.056	0.049	0.510
Rpim	0.030	0.027	0.272
Total number of observations	215550	6811	30114
Number of reflections	63697	2134	8842
<I/σ(I)>	14.3	30.3	2.9
Completeness [%]	99.0	99	96.1
Redundancy	3.4	3.2	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	21% PEG3350 15% ethylene glycol 0.25M sodium formate