3P1F

Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin 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	2010-09-03
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	C 1 2 1
Unit cell lengths	110.270, 38.620, 79.460
Unit cell angles	90.00, 127.67, 90.00

Refinement procedure

Resolution	28.590 - 1.630
R-factor	0.1836
Rwork	0.182
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.016
RMSD bond angle	1.593
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]	28.594	28.594	1.720
High resolution limit [Å]	1.630	5.160	1.630
Rmerge	0.054	0.032	0.517
Total number of observations		3893	14670
Number of reflections	33252
<I/σ(I)>	13	12.6	1.5
Completeness [%]	99.7	99.4	98.9
Redundancy	3.5	3.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.15M KSCN 20% PEG3350 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K