4MR3

Crystal Structure of the first bromodomain of human BRD4 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	2013-01-22
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	41.740, 51.972, 57.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.370 - 1.680
R-factor	0.142
Rwork	0.140
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.013
RMSD bond angle	1.571
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.370	19.370	1.770
High resolution limit [Å]	1.680	5.310	1.680
Rmerge	0.032	0.021	0.101
Number of reflections	14268
<I/σ(I)>	35.4	54.8	13.9
Completeness [%]	96.7	97.6	96.7
Redundancy	5.4	4.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M NaBr, 0.1M BTProp, 20.0% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K