9J8U

Crystal structure of SARS-CoV-2 main protease in complex with Mp-4D7

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	2022-03-09
Detector	STFC Large Pixel Detector
Wavelength(s)	0.97915
Spacegroup name	P 61 2 2
Unit cell lengths	78.260, 78.260, 294.272
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.340 - 2.710
R-factor	0.206
Rwork	0.204
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.116
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	15455	15455
<I/σ(I)>	3.02
Completeness [%]	82.4
Redundancy	5.6
CC(1/2)	0.816	0.816

Crystallization Conditions

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