4YH3

Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0750
Spacegroup name	P 21 21 21
Unit cell lengths	37.936, 44.072, 78.161
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.240 - 1.600
R-factor	0.1617
Rwork	0.160
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.063
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.088	0.070	0.664
Total number of observations	106654
Number of reflections	17723
<I/σ(I)>	11.7		3.5
Completeness [%]	98.7	91.8	100
Redundancy	6	5.5	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	10% PEG3350, 0.1 M HEPES, pH 7.5, 0.2 M L-proline, soaked in 20 mM ligand for 3 hours at room temperature