4MR5

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

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	2013-02-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 2
Unit cell lengths	52.220, 72.008, 32.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.220 - 1.630
R-factor	0.1374
Rwork	0.136
R-free	0.16980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.626
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.490	19.490	1.720
High resolution limit [Å]	1.630	5.150	1.630
Rmerge	0.038	0.024	0.170
Number of reflections	15616
<I/σ(I)>	21.8	41.5	6
Completeness [%]	99.5	97.3	99.5
Redundancy	4.3	4.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.20M Na(formate), 0.1M BTProp, 20.0% PEG 3350 10.0% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K