6P0R

Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor

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	2019-04-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	146.701, 63.388, 65.616
Unit cell angles	90.00, 113.17, 90.00

Refinement procedure

Resolution	50.010 - 2.400
R-factor	0.2147
Rwork	0.212
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r3a
RMSD bond length	0.011
RMSD bond angle	1.080
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.140	0.070	0.778
Rmeas	0.166	0.082	0.931
Rpim	0.088	0.042	0.503
Total number of observations	71065
Number of reflections	21217	1125	1078
<I/σ(I)>	6.9
Completeness [%]	97.9	99.5	98.4
Redundancy	3.3	3.6	3.2
CC(1/2)		0.991	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG3350, 0.2M NH4Formate