9FWI

Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025

This is a non-PDB format compatible entry.

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	2022-06-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	43.980, 100.047, 51.242
Unit cell angles	90.00, 114.79, 90.00

Refinement procedure

Resolution	50.020 - 1.533
R-factor	0.1833
Rwork	0.182
R-free	0.19870
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.050
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.024	50.024	1.559
High resolution limit [Å]	1.533	4.160	1.533
Rmerge	0.054	0.039	0.808
Rmeas	0.059	0.042	0.874
Rpim	0.022	0.016	0.329
Total number of observations	417852	21185	20950
Number of reflections	60177	3067	3013
<I/σ(I)>	16.51	45.2	2.12
Completeness [%]	100.0	99.8	100
Redundancy	6.94	6.91	6.95
CC(1/2)	0.999	0.998	0.767
Anomalous redundancy	3.5	3.6	3.6
CC(ano)	0.144	0.181	0.013
|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: 36.50%w/v Morpheus Amino acids: 0.09M