3UW9

Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac)

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	2010-10-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	99.600, 99.600, 136.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.330 - 2.300
R-factor	0.2026
Rwork	0.200
R-free	0.25700
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	1.682
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]	42.330	40.250	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.146	0.090	0.980
Total number of observations		8973	39626
Number of reflections	31295
<I/σ(I)>	9.3	5.7	0.8
Completeness [%]	100.0	98.9	100
Redundancy	9	8	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1M Tris, 0.3M LiCl 15% PEG6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 8.0