4MEN

Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine 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	2012-03-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	37.519, 44.229, 78.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.600 - 1.810
R-factor	0.1658
Rwork	0.163
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.581
Data reduction software	MOSFLM
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]	28.600	28.600	1.900
High resolution limit [Å]	1.800	5.710	1.800
Rmerge	0.144	0.083	0.590
Number of reflections	12486
<I/σ(I)>	7.7	3.4	1.3
Completeness [%]	99.9	99.3	99.7
Redundancy	4.3	3.9	4.2

Crystallization Conditions

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