7QJU

EED in complex with PRC2 allosteric inhibitor compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	93.209, 178.187, 50.493
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.580 - 1.800
R-factor	0.188
Rwork	0.187
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h19
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	autoPROC
Data scaling software	STARANISO (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.580	48.580	1.852
High resolution limit [Å]	1.800	5.284	1.800
Rmerge	0.101	0.040	0.905
Rmeas	0.110	0.044	0.987
Rpim	0.042	0.017	0.390
Total number of observations	448284	22058	21072
Number of reflections	67617	3381	3381
<I/σ(I)>	12.55	35.47	1.89
Completeness [%]	95.1	99.8	98.1
Completeness (spherical) [%]	85.7	99.8	53.3
Completeness (ellipsoidal) [%]	95.1	99.8	98.1
Redundancy	6.63	6.52	6.23
CC(1/2)	0.999	0.999	0.714
Anomalous completeness (spherical)	85.2	100.0	53.3
Anomalous completeness	94.8	100.0	97.9
Anomalous redundancy	3.5	3.7	3.2
CC(ano)	-0.011	-0.027	-0.019
|DANO|/σ(DANO)	0.7	0.9	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.095 Å	1.000, 1.000, 1.000
1.759 Å	0.000, 0.000, 0.000
1.722 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8.0, 16% PEG 8000