4W2R

Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	98
Detector technology	PIXEL
Collection date	2015-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	70.720, 115.484, 151.538
Unit cell angles	90.00, 102.40, 90.00

Refinement procedure

Resolution	148.010 - 2.810
R-factor	0.22
Rwork	0.218
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ij7
RMSD bond length	0.008
RMSD bond angle	1.100
Data scaling software	Aimless
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	148.010	3.140
High resolution limit [Å]	2.810	2.810
Rmerge	0.077	0.587
Rpim		0.246
Number of reflections	58162
<I/σ(I)>	20.9	3.2
Completeness [%]	99.8	100
Redundancy	6.6	6.6
CC(1/2)	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	286	Precipitant: 26.0 %w/v PEG monomethyl ether 2000, 0.0050 M TCEP hydrochloride, 0.1 M Bis_tris (pH 6.70)