4MR6

Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-208)

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	2012-06-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 2 21 21
Unit cell lengths	32.118, 52.692, 72.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.600 - 1.670
R-factor	0.1568
Rwork	0.155
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oni
RMSD bond length	0.015
RMSD bond angle	1.588
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.600	19.600	1.760
High resolution limit [Å]	1.670	5.270	1.670
Rmerge	0.119	0.038	0.703
Number of reflections	13910
<I/σ(I)>	11.8	29.1	2
Completeness [%]	93.9	97.6	93.9
Redundancy	4.8	4.2	4.6

Crystallization Conditions

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