5I7Y

BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide)

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 1
Unit cell lengths	24.636, 33.955, 39.489
Unit cell angles	66.86, 74.85, 73.56

Refinement procedure

Resolution	23.284 - 1.451
R-factor	0.1561
Rwork	0.154
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.669
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	0.046	0.029	0.468
Rmeas	0.056
Rpim	0.033
Total number of observations	53109
Number of reflections	18460
<I/σ(I)>	10.5
Completeness [%]	94.1	96.4	85
Redundancy	2.9	2.9	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1M Bis-Tris, pH 6.5, 20% PEG 2000 monomethylether