5I7X

BRD9 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]	173
Detector technology	CCD
Collection date	2014-11-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97916
Spacegroup name	P 1
Unit cell lengths	24.640, 34.000, 39.490
Unit cell angles	68.56, 74.31, 72.95

Refinement procedure

Resolution	18.067 - 1.175
R-factor	0.1528
Rwork	0.152
R-free	0.16810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
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]	18.067	18.067	1.179
High resolution limit [Å]	1.175	5.406	1.175
Rmerge	0.089	0.073	0.401
Rmeas	0.112	0.090	0.512
Rpim	0.066	0.052	0.316
Total number of observations	83751	668	842
Number of reflections	32239
<I/σ(I)>	5.8	6.5	2.1
Completeness [%]	86.3	72	87.1
Redundancy	2.6	2.4	2.5
CC(1/2)	0.984	0.980	0.863

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