9FWJ

Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00079

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	61.193, 70.522, 108.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.150 - 2.424
R-factor	0.2149
Rwork	0.213
R-free	0.25420
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	DIMPLE
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.154	59.154	2.466
High resolution limit [Å]	2.424	6.577	2.424
Rmerge	0.143	0.052	1.316
Rmeas	0.148	0.055	1.366
Rpim	0.040	0.015	0.364
Total number of observations	246416	12387	12413
Number of reflections	18402	1016	898
<I/σ(I)>	13.55	35.49	2.34
Completeness [%]	99.7	99.6	99.6
Redundancy	13.39	12.19	13.82
CC(1/2)	0.997	0.998	0.798
Anomalous redundancy	7.2	7.3	7.3
CC(ano)	-0.062	0.214	0.032
|DANO|/σ(DANO)	0.8	1.2	0.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus buffer 2 (pH: 7.5): 0.10M - Morpheus Ethylene glycols: 27.50%w/v Morpheus Amino acids: 0.20M