7TY3

Crystal Structure of SETD2 Bound to an Indole-based Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	52.092, 76.702, 75.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.130 - 2.300
R-factor	0.2163
Rwork	0.214
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SETD2
RMSD bond length	0.005
RMSD bond angle	1.405
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.130	2.380
High resolution limit [Å]	2.300	2.300
Rmerge		0.824
Number of reflections	12603	899
<I/σ(I)>	5.8
Completeness [%]	95.8
Redundancy	4.1
CC(1/2)	0.998

Crystallization Conditions

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