8YKQ

Crystal structure of SARS-Cov-2 main protease V186F mutant in complex with X77

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	2023-07-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	C 1 2 1
Unit cell lengths	113.520, 55.000, 45.480
Unit cell angles	90.00, 100.42, 90.00

Refinement procedure

Resolution	55.820 - 2.000
R-factor	0.189681002424
Rwork	0.187
R-free	0.23324
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.963
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]	55.820	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.163	1.110
Number of reflections	18632	1371
<I/σ(I)>	9
Completeness [%]	99.3
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Na2SO4, 20%PEG3350