4MEQ

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	2012-03-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	37.550, 44.280, 78.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.890 - 1.770
R-factor	0.1662
Rwork	0.163
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.659
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]	26.890	26.890	1.870
High resolution limit [Å]	1.770	5.600	1.770
Rmerge	0.133	0.068	0.580
Number of reflections	13219
<I/σ(I)>	6.4	7.6	1.3
Completeness [%]	99.7	98.7	99.4
Redundancy	4.3	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.20M Na2SO4, 20.0% PEG 3350, 10.0% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K