8CER

Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO494

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	51.857, 83.586, 154.403
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.830 - 2.600
R-factor	0.218
Rwork	0.216
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.532
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]	43.830	2.693
High resolution limit [Å]	2.600	2.600
Rmerge	0.108	0.996
Rmeas	0.119	1.111
Rpim	0.048	0.472
Number of reflections	18444	1540
<I/σ(I)>	11.41	1.34
Completeness [%]	86.0	73.48
Redundancy	5.2	4.1
CC(1/2)	0.996	0.726

Crystallization Conditions

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