4NYV

Crystal Structure of the Bromodomain of human CREBBP in complex with a quinazolin-one 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	2010-04-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 1
Unit cell lengths	36.150, 55.680, 69.080
Unit cell angles	90.21, 104.03, 108.61

Refinement procedure

Resolution	27.270 - 1.830
R-factor	0.1946
Rwork	0.192
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of PDB entries 3DAI 3hmh 2grc 2oo1 2oss 2ouo 3d7c and 3DWY
RMSD bond length	0.016
RMSD bond angle	1.497
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]	27.270	27.270	1.930
High resolution limit [Å]	1.830	5.790	1.830
Rmerge	0.053	0.037	0.399
Number of reflections	40271
<I/σ(I)>	10.1	20.9	2
Completeness [%]	92.5	96.6	92.5
Redundancy	2.4	2.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.15M KSCN, 25% PEG_3350, 5% ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K