8XAB

Crystal structure of Ubl1 domain of nonstructural protein 3 of SARS-CoV-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-08-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	49.911, 98.377, 27.883
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.510 - 1.490
R-factor	0.211
Rwork	0.210
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ti9
RMSD bond length	0.005
RMSD bond angle	0.777
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.540	1.530
High resolution limit [Å]	1.490	1.490
Rmerge		0.096
Rmeas		0.100
Rpim		0.028
Number of reflections	22740	22740
<I/σ(I)>	14
Completeness [%]	97.8
Redundancy	12.5
CC(1/2)	0.998	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES sodium, pH 7.5, 1.4 M Sodium citrate tribasic dihydrate