9J8T

Crystal structure of SARS-CoV-2 main protease in complex with Mp-4L2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-08
Detector	STFC Large Pixel Detector
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	98.848, 80.659, 51.502
Unit cell angles	90.00, 114.54, 90.00

Refinement procedure

Resolution	32.790 - 2.390
R-factor	0.2097
Rwork	0.207
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.016
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.390	2.400
Number of reflections	13777	13777
<I/σ(I)>	3.55
Completeness [%]	92.5
Redundancy	3.8
CC(1/2)	0.838	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG5000, 0.1M BIS-TRIS (pH6.5)