3P1E

Crystal structure of the bromodomain of human CREBBP in complex with dimethyl sulfoxide (DMSO)

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	2010-08-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	H 3
Unit cell lengths	121.850, 121.850, 40.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.435 - 1.800
R-factor	0.1823
Rwork	0.179
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.015
RMSD bond angle	1.450
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]	28.435	28.435	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.095	0.068	0.456
Total number of observations		1563	6709
Number of reflections	20816
<I/σ(I)>	4.8	7.1	1.1
Completeness [%]	99.9	98	99.9
Redundancy	2.3	2.4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2M KSCN 25% PEG3350 5% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K