8FIW

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	45.160, 53.355, 114.462
Unit cell angles	90.00, 100.67, 90.00

Refinement procedure

Resolution	48.250 - 2.540
R-factor	0.22029
Rwork	0.218
R-free	0.26267
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.430
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.550	6.920	2.550
Rmerge	0.962	0.067	0.640
Total number of observations	69933
Number of reflections	32064	1675	1608
<I/σ(I)>	6.7
Completeness [%]	92.8	96.5	94
Redundancy	2.2	2.2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% PEG 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5