3P1D

Crystal structure of the bromodomain of human CREBBP in complex with N-Methyl-2-pyrrolidone (NMP)

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	2009-10-29
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	H 3
Unit cell lengths	121.549, 121.549, 40.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.760 - 1.860
R-factor	0.16952
Rwork	0.167
R-free	0.21819
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.015
RMSD bond angle	1.500
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.760	19.758	1.960
High resolution limit [Å]	1.860	5.880	1.860
Rmerge	0.067	0.027	0.629
Number of reflections	18613
<I/σ(I)>	11.8	17.3	1.2
Completeness [%]	99.9	97.4	100
Redundancy	3.7	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2M KSCN 20% PEG3350 5% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K