5KU3

BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	277
Detector technology	CCD
Collection date	2016-01-07
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	46.037, 53.115, 106.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.140
R-factor	0.1645
Rwork	0.164
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.507
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.180
High resolution limit [Å]	1.140	2.460	1.140
Rmerge	0.116	0.104	0.633
Number of reflections	47352
<I/σ(I)>	6.2
Completeness [%]	97.6	91.5	97.9
Redundancy	3.9	4	3.4
CC(1/2)		0.979	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	287	0.1 M Bis-Tris pH 6.8, 18% PEG 3350, 20% ethylene glycol