3UVX

Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K12acK16ac)

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	2010-12-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	43.940, 52.380, 57.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.090 - 1.910
R-factor	0.1697
Rwork	0.167
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2OSS 2ouo 2grc 2oo1 3dai 3d7c
RMSD bond length	0.013
RMSD bond angle	1.471
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]	24.090	22.497	2.010
High resolution limit [Å]	1.910	6.040	1.910
Rmerge	0.112	0.072	0.617
Total number of observations		1536	6402
Number of reflections	10804
<I/σ(I)>	8.1	7.1	1.2
Completeness [%]	99.9	98.2	100
Redundancy	4.4	3.9	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	278	0.35M NaFortmate 20% PEG 3350 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K