8VSG

SARS-CoV-2 main protease with covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-19
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.99998
Spacegroup name	P 21 21 21
Unit cell lengths	102.299, 103.523, 67.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.765 - 2.071
Rwork	0.216
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PRIME-X

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.765	2.107
High resolution limit [Å]	2.071	2.071
Rmerge	0.154	1.935
Rpim	0.058	0.697
Number of reflections	44537	2187
<I/σ(I)>	9.141	1.247
Completeness [%]	99.9	99.91
Redundancy	7.8	8.25
CC(1/2)	0.997	0.478

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M BIS-TRIS pH 6.50, 32 % (w/v) PEG 2000 MME