8YKJ

Crystal structure of SARS-Cov-2 main protease 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	2023-09-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	104.414, 67.768, 101.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.360 - 1.990
R-factor	0.214129304282
Rwork	0.212
R-free	0.25222
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.004
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]	41.360	2.100
High resolution limit [Å]	1.990	1.990
Rmerge	0.087	0.595
Number of reflections	48714	7085
<I/σ(I)>	11
Completeness [%]	99.5
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES 7.5, 20% PEG 10000