8CEV

Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO1119

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	52.282, 84.511, 155.049
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.460 - 2.140
R-factor	0.2143
Rwork	0.213
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.480
Data reduction software	XDS (xdsapp v3.0)
Data scaling software	XDS (xdsapp v3.0)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.460	2.216
High resolution limit [Å]	2.140	2.140
Rmerge	0.298	2.541
Rmeas	0.310	2.645
Rpim	0.085	0.728
Number of reflections	38720	3793
<I/σ(I)>	7.97	1.09
Completeness [%]	99.8	99.58
Redundancy	13.2	12.8
CC(1/2)	0.995	0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200 mM lithium citrate, 14.5% (w/v) PEG 3350