8FTC

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	2022-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	45.564, 63.676, 105.727
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.240 - 2.000
R-factor	0.1699
Rwork	0.168
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.223
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]	35.240	35.200	2.120
High resolution limit [Å]	2.000	5.920	2.000
Rmerge	0.189	0.066	0.878
Rmeas	0.193	0.068	0.894
Number of reflections	21528	928	3391
<I/σ(I)>	29.51
Completeness [%]	99.7
Redundancy	7.6
CC(1/2)	0.999	0.999	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.2M CH2(CO2Na)2; 20% PEG3350