5I80

BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97916
Spacegroup name	P 21 21 21
Unit cell lengths	43.693, 48.670, 59.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.307 - 1.450
R-factor	0.1554
Rwork	0.153
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.811
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.051	0.032	0.812
Rmeas	0.056
Rpim	0.023
Total number of observations	135420
Number of reflections	22800
<I/σ(I)>	10.5
Completeness [%]	97.6	95.3	96.5
Redundancy	5.9	5.4	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8		20% ethylene glycol, 0.1 M Bis-Tris pH 6.8, 20% polyethylene glycol (PEG) 3350