3UVW

Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K5acK8ac)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	42.500, 47.280, 59.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.010 - 1.370
R-factor	0.1269
Rwork	0.125
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of PDB Entries 2OSS 2ouo 2grc 2oo1 3dai 3d7c
RMSD bond length	0.014
RMSD bond angle	1.637
Data reduction software	MOSFLM
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]	37.010	34.590	1.440
High resolution limit [Å]	1.370	4.330	1.370
Rmerge	0.100	0.068	0.520
Total number of observations		5250	11211
Number of reflections	25818
<I/σ(I)>	10	7.8	1.5
Completeness [%]	99.6	99.5	97.2
Redundancy	5.5	5.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	278	0.1M Tris, 20% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 278K, pH 8.0