8HUX

Crystal structure of SARS-Cov-2 main protease P132H 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	55.897, 99.379, 59.132
Unit cell angles	90.00, 108.44, 90.00

Refinement procedure

Resolution	33.430 - 1.740
R-factor	0.208573137767
Rwork	0.207
R-free	0.24489
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.835
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	1.790
High resolution limit [Å]	1.740	1.740
Rmerge	0.038	0.115
Number of reflections	62209	4222
<I/σ(I)>	27.4
Completeness [%]	99.1
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20~24%PEG3350,0.12~0.21M sodium sulfate