4NR7

Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	35.344, 49.827, 80.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.380 - 1.200
R-factor	0.12779
Rwork	0.127
R-free	0.14371
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.009
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.830	49.827	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.032	0.015	0.308
Total number of observations		9164	40572
Number of reflections	44326
<I/σ(I)>	27.6	36.3	2.6
Completeness [%]	97.9	99.4	95.3
Redundancy	6.5	5.8	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.20M NH4Cl, 0.1M MES pH 6.0, 20.0% PEG 6K, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K