7VFA

the complex of SARS-CoV2 3CL and NB1A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	97
Detector technology	PIXEL
Collection date	2021-07-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978
Spacegroup name	P 43 21 2
Unit cell lengths	61.723, 61.723, 239.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.880 - 1.750
R-factor	0.1935
Rwork	0.192
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.004
RMSD bond angle	0.712
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.880	1.800
High resolution limit [Å]	1.750	1.750
Number of reflections	47951	4626
<I/σ(I)>	2
Completeness [%]	99.7
Redundancy	9.9
CC(1/2)	0.990	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG6000, potassium phosphate