7QK4

EED in complex with PRC2 allosteric inhibitor compound 22 (MAK683)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	50.456, 91.202, 179.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.970 - 1.602
R-factor	0.183
Rwork	0.182
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h19
RMSD bond length	0.008
RMSD bond angle	0.970
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]	19.960	19.960	1.649
High resolution limit [Å]	1.602	4.693	1.602
Rmerge	0.058	0.037	0.613
Rmeas	0.063	0.041	0.697
Rpim	0.024	0.016	0.323
Total number of observations	291362	13754	9409
Number of reflections	43547	2176	2177
<I/σ(I)>	17.13	37.64	2.19
Completeness [%]	84.5	94.4	74.9
Completeness (spherical) [%]	79.6	94.4	48.9
Completeness (ellipsoidal) [%]	84.5	94.4	74.9
Redundancy	6.69	6.32	4.32
CC(1/2)	0.999	0.998	0.833
Anomalous completeness (spherical)	79.1	93.6	47.1
Anomalous completeness	84.0	93.6	72.9
Anomalous redundancy	3.5	3.6	2.3
CC(ano)	-0.143	-0.084	-0.036
|DANO|/σ(DANO)	0.7	0.6	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.522 Å	1.000, 1.000, 1.000
1.753 Å	0.000, 0.000, 0.000
1.622 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 Bis-Tris pH 6.0, 0.2 M MgCl2, 20% PEG 3350