4NR4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-10-11
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	52.870, 57.110, 82.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.430 - 1.690
R-factor	0.1564
Rwork	0.155
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.016
RMSD bond angle	1.578
Data reduction software	MOSFLM
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]	26.430	26.430	1.780
High resolution limit [Å]	1.690	5.340	1.690
Rmerge	0.046	0.039	0.131
Total number of observations		3553	14846
Number of reflections	28319
<I/σ(I)>	18	8.4	5.4
Completeness [%]	98.5	99.1	96.6
Redundancy	3.8	3.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1M MgCl, 0.1M Tris pH 8.0, 20% PEG 6K, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K