8WSK

Crystal structure of SARS-Cov-2 main protease, pH=8.5

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	68.006, 102.902, 103.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.480 - 1.880
R-factor	0.223137339505
Rwork	0.222
R-free	0.25088
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.929
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]	36.480	1.990
High resolution limit [Å]	1.880	1.880
Rmerge	0.127	0.915
Number of reflections	58970	8382
<I/σ(I)>	20.5
Completeness [%]	99.4
Redundancy	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M Tris-HCl pH8.5,24%PEG4000