5H25

EED in complex with PRC2 allosteric inhibitor compound 11

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	2013-01-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.978524
Spacegroup name	P 21 21 2
Unit cell lengths	94.747, 179.379, 50.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.940 - 2.880
R-factor	0.189
Rwork	0.184
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qxv
RMSD bond length	0.010
RMSD bond angle	1.180
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.880	6.240	2.880
Rmerge	0.110	0.049	0.485
Total number of observations	102204
Number of reflections	19963
<I/σ(I)>	6.9
Completeness [%]	99.4	97.1	99.8
Redundancy	5.1	5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1 M Tris, 16% PEG 8000, 10 mM beta-Nicotinamide mononucleotide