3MUL

Crystal structure of Brd4 bromodomain 1 with butyrylated histone H3-K(buty)14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978946
Spacegroup name	P 21 21 21
Unit cell lengths	34.004, 47.232, 77.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.600 - 1.650
R-factor	0.18046
Rwork	0.178
R-free	0.22578
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jvj
RMSD bond length	0.025
RMSD bond angle	2.114
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.5.0072)
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.600	1.700
High resolution limit [Å]	1.650	1.650
Rmerge	0.080	0.502
Number of reflections	15640
<I/σ(I)>	20.8	4.1
Completeness [%]	99.5	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	3.6M Na formate, 10% glycerol, soaked with 20-times excess of histone octapeptide, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K