8B07

Crystal structure of monkeypox virus methyltransferase VP39 in complex with sinefungin

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	2022-09-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	51.891, 84.427, 153.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 2.050
R-factor	0.2096
Rwork	0.208
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vp3
RMSD bond length	0.003
RMSD bond angle	0.519
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.170	2.125
High resolution limit [Å]	2.050	2.050
Rmerge	0.273	2.276
Rmeas	0.284	2.366
Rpim	0.078	0.640
Number of reflections	43138	4205
<I/σ(I)>	9.82	1.1
Completeness [%]	99.8	98.52
Redundancy	13.1	13.4
CC(1/2)	0.996	0.448

Crystallization Conditions

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