6YIJ

Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine 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	2017-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	96.694, 96.694, 251.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.500 - 2.200
R-factor	0.2044
Rwork	0.202
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.015
RMSD bond angle	2.171
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]	47.500	47.479	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.047	1.438
Rmeas	0.167	0.050	1.499
Rpim	0.047	0.015	0.420
Total number of observations		25135	111172
Number of reflections	61638	2203	8823
<I/σ(I)>	11.1	31.8	2
Completeness [%]	100.0	99.7	100
Redundancy	12.7	11.4	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	277	20% ethylene glycol 21% PEG6K 0.1M tris pH 8.3 0.125M lithium chloride