8HVY

Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with PF07304814

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	2022-09-03
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	54.687, 98.559, 58.858
Unit cell angles	90.00, 107.50, 90.00

Refinement procedure

Resolution	48.790 - 1.970
R-factor	0.214214026132
Rwork	0.212
R-free	0.24713
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.830
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]	48.790	2.070
High resolution limit [Å]	1.970	1.970
Rmerge	0.063	0.676
Number of reflections	38245	5319
<I/σ(I)>	16.2
Completeness [%]	90.4
Redundancy	6.7

Crystallization Conditions

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