3ONI

Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor JQ1

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	2010-03-22
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 21 21 2
Unit cell lengths	52.600, 71.710, 31.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.160 - 1.610
R-factor	0.1502
Rwork	0.148
R-free	0.18370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 3HMH 2nxb 2oo1 2oss 2ouo 2rfj 3dai 3d7c 3dwy
RMSD bond length	0.016
RMSD bond angle	1.724
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]	29.160	27.320	1.700
High resolution limit [Å]	1.610	5.090	1.610
Rmerge	0.055	0.031	0.240
Total number of observations		1872	7008
Number of reflections	16213
<I/σ(I)>	16.1	16.5	2.6
Completeness [%]	99.5	98.8	97
Redundancy	3.4	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	30% Jeffamine600, 0.5M CsCl, 5% glycerol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K