7TY2

Crystal Structure of SETD2 Bound to an Indole-based Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	48.693, 75.740, 75.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.020 - 2.438
R-factor	0.2158
Rwork	0.213
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SETD2
RMSD bond length	0.006
RMSD bond angle	1.550
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.620	2.540
High resolution limit [Å]	2.438	2.450
Number of reflections	10292	1901
<I/σ(I)>	7.4
Completeness [%]	99.2
Redundancy	6.5
CC(1/2)	0.954	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Potassium thiocyanate, 0.1 M HEPES 7.5, 18% w/v PEG 2000 MME