7BTV

Crystal structure of EHMT2 SET domain in complex with compound 5.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-26
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54056
Spacegroup name	P 1 21 1
Unit cell lengths	56.428, 79.106, 72.527
Unit cell angles	90.00, 91.80, 90.00

Refinement procedure

Resolution	25.000 - 2.000
R-factor	0.1944
Rwork	0.192
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vse
RMSD bond length	0.006
RMSD bond angle	1.513
Data reduction software	Aimless (0.7.1)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.570	26.570	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.068	0.022	0.845
Rmeas	0.082	0.028	1.023
Rpim	0.045	0.016	0.567
Total number of observations	134485	1124	7956
Number of reflections	42628	484	2865
<I/σ(I)>	12.4	40.3	1.3
Completeness [%]	98.8	94.6	91.4
Redundancy	3.2	2.3	2.8
CC(1/2)	0.998	0.998	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium acetate, 20% PEG 3350