4IOO

Crystal Structure of the first bromodomain of BRD4 in complex with N-methyltrimethylacetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9724
Spacegroup name	P 21 21 21
Unit cell lengths	37.199, 44.128, 77.963
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.980 - 1.250
R-factor	0.15
Rwork	0.149
R-free	0.16660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.720
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.981	44.128	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.061	0.496
Total number of observations		5228	18596
Number of reflections	35963
<I/σ(I)>	8.9	5.7	1.5
Completeness [%]	99.1	100	96.7
Redundancy	4.3	4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	16% PEG 3350, 20% ethylene glycol, pH 7.5, vapor diffusion, temperature 277K