9FWT

Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00259

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	2022-07-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	43.963, 99.926, 51.223
Unit cell angles	90.00, 114.70, 90.00

Refinement procedure

Resolution	46.530 - 1.639
R-factor	0.185
Rwork	0.183
R-free	0.21410
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.7)
Phasing software	DIMPLE
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.535	46.535	1.667
High resolution limit [Å]	1.639	4.447	1.639
Rmerge	0.079	0.058	0.902
Rmeas	0.085	0.063	0.975
Rpim	0.032	0.024	0.367
Total number of observations	342597	17448	17027
Number of reflections	49263	2515	2468
<I/σ(I)>	14.02	33.47	2.21
Completeness [%]	100.0	99.9	100
Redundancy	6.95	6.94	6.9
CC(1/2)	0.998	0.996	0.769
Anomalous redundancy	3.5	3.6	3.5
CC(ano)	0.111	0.111	-0.021
|DANO|/σ(DANO)	0.8	1.2	0.7

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: 32.00%w/v Morpheus Amino acids: 0.11M