8U40

Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2022-05-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	46.110, 54.093, 113.458
Unit cell angles	90.00, 101.64, 90.00

Refinement procedure

Resolution	32.020 - 2.200
R-factor	0.2285
Rwork	0.226
R-free	0.27400
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.261
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.020	9.550	2.330
High resolution limit [Å]	2.200	6.510	2.200
Rmerge	0.060	0.028	0.619
Rmeas	0.066	0.031	0.683
Number of reflections	27705	1082	4408
<I/σ(I)>	14.51
Completeness [%]	98.4
Redundancy	5.48
CC(1/2)	0.999	0.999	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.2 M Potassium Thiocynate, 20% PEG 3350