8HUW

Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with S217622

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-23
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.888, 99.110, 59.235
Unit cell angles	90.00, 108.61, 90.00

Refinement procedure

Resolution	33.430 - 1.750
R-factor	0.197834499165
Rwork	0.196
R-free	0.22794
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.856
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]	33.430	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.041	0.383
Number of reflections	55596	5153
<I/σ(I)>	18.7
Completeness [%]	97.7
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M glycine pH8.5, 20% polyethylene glycol