4YH4

Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d)

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	2012-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9300
Spacegroup name	P 21 21 21
Unit cell lengths	37.799, 44.436, 77.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.960 - 1.330
R-factor	0.1093
Rwork	0.107
R-free	0.14660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.316
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	1.380
High resolution limit [Å]	1.330	2.870	1.330
Rmerge	0.067	0.050	0.308
Total number of observations	421531
Number of reflections	30557
<I/σ(I)>	17.8		11.3
Completeness [%]	99.9	99.1	100
Redundancy	13.8	12.5	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M potassium thiocyanate, 20% w/v PEG3350, 0.6 mM ligand