8WSJ

Crystal structure of SARS-Cov-2 main protease, pH=6.5

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	2020-10-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	67.837, 102.727, 102.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.490 - 1.740
R-factor	0.210270546386
Rwork	0.209
R-free	0.23312
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.827
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]	51.490	1.840
High resolution limit [Å]	1.740	1.740
Rmerge	0.078	0.933
Number of reflections	72092	10681
<I/σ(I)>	17.1
Completeness [%]	97.4
Redundancy	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Ammonium acetate,0.1M BIS-TRIS pH6.5, 25% PEG3350