8A23

Crystal structure of SARS-CoV-2 nsp10/nsp16 methyltransferase in complex with TO383

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-09
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.541870
Spacegroup name	P 41 21 2
Unit cell lengths	85.142, 85.142, 162.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.780 - 2.800
R-factor	0.2341
Rwork	0.233
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yz1
RMSD bond length	0.002
RMSD bond angle	0.461
Data reduction software	XDS (xdsgui2)
Data scaling software	XDS (xdsgui2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.780	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.448	3.698
Rmeas	0.468	3.859
Rpim	0.134	1.087
Number of reflections	15396	1499
<I/σ(I)>	6.07	0.55
Completeness [%]	99.7	99.87
Redundancy	12	12
CC(1/2)	0.984	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M ammonium sulfate, 0.1 M sodium acetate pH 5.5, 10 % w/v PEG 2000 MME