8I30

Crystal structure of the SARS-CoV-2 main protease in complex with 32j

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	C 1 2 1
Unit cell lengths	97.249, 84.697, 51.479
Unit cell angles	90.00, 115.14, 90.00

Refinement procedure

Resolution	43.780 - 2.000
R-factor	0.1887
Rwork	0.187
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.042	0.372
Rmeas	0.051	0.443
Rpim	0.028	0.238
Number of reflections	24899	1869
<I/σ(I)>	13.7	2.3
Completeness [%]	97.5	99.4
Redundancy	3.2	3.3
CC(1/2)	0.998	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	0.1 M sodium acetate trihydrate pH 4.5, 25% w/v PEG 3350