8WSI

Crystal structure of SARS-Cov-2 main protease, pH=6.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2020-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	67.927, 103.578, 103.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.789 - 2.460
R-factor	0.233496924358
Rwork	0.231
R-free	0.28737
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.922
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.870	2.590
High resolution limit [Å]	2.460	2.460
Rmerge	0.119	1.457
Number of reflections	27018	3987
<I/σ(I)>	17.3
Completeness [%]	98.1
Redundancy	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M MES pH6.0, 20%PEG4000,10% isopropanol