8YKO

Crystal structure of SARS-Cov-2 main protease P132H mutant in complex withX77

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	2023-04-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	68.210, 101.487, 104.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.830 - 2.110
R-factor	0.231721466098
Rwork	0.229
R-free	0.27894
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.999
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]	72.830	2.220
High resolution limit [Å]	2.110	2.110
Rmerge		1.008
Rpim	0.128
Number of reflections	40212	6116
<I/σ(I)>	13.2
Completeness [%]	94.5
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000