3UVY

Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K16acK20ac)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	43.225, 50.478, 51.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.220 - 2.020
R-factor	0.1856
Rwork	0.181
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c
RMSD bond length	0.016
RMSD bond angle	1.525
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.225	43.225	2.130
High resolution limit [Å]	2.020	6.390	2.020
Rmerge	0.135	0.042	0.831
Total number of observations		1030	4871
Number of reflections	7866
<I/σ(I)>	8.6	14.2	0.9
Completeness [%]	99.7	96.2	100
Redundancy	4.2	3.5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	278	0.2M NaI, 0.1M BTProp, 20% PEG 3350, 10% EtGly, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K