8WSH

Crystal structure of SARS-Cov-2 main protease, pH=4.0

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	68.063, 102.597, 103.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.310 - 1.800
R-factor	0.213792158415
Rwork	0.213
R-free	0.23645
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.815
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]	51.310	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.098	0.852
Number of reflections	66278	9447
<I/σ(I)>	17.7
Completeness [%]	98.0
Redundancy	11.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M Sodium acetate trihydrate pH4.0,10%PEG4000