5VSE

Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 17: N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	56.491, 78.691, 72.610
Unit cell angles	90.00, 91.35, 90.00

Refinement procedure

Resolution	45.882 - 1.600
R-factor	0.1686
Rwork	0.168
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tuy
RMSD bond length	0.006
RMSD bond angle	1.104
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.589	72.589	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.035	0.469
Rmeas	0.057	0.041	0.552
Rpim	0.030	0.021	0.288
Total number of observations	293095
Number of reflections	82905
<I/σ(I)>	10	16.3	1.6
Completeness [%]	99.0	97.9	99.3
Redundancy	3.5	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	290	20 % PEG3350, 10% glycerol, 0.2 M Sodium fluoride, Bis-Tris propane pH6.5