8BWU

Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor

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	2022-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	109.309, 109.309, 48.651
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.330 - 2.360
R-factor	0.2318
Rwork	0.230
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.416
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]	47.330	2.444
High resolution limit [Å]	2.360	2.360
Rmerge	0.378	3.603
Rmeas	0.388	3.722
Rpim	0.086	0.925
Number of reflections	13850	1383
<I/σ(I)>	7.63	0.54
Completeness [%]	99.5	98.19
Redundancy	19.9	15.9
CC(1/2)	0.995	0.422

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	100 mM bicine/Trizma pH 8.5; 10% w/v PEG 20.000, 20% v/v PEG MME 550; 20 mM D-glucose, 20 mM D-mannose, 20 mM D-galactose, 20 mM L-fucose, 20 mM D-xylose, 20 mM N-acetyl-D-glucosamine