8FIV

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10541R

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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	113.293, 54.038, 45.448
Unit cell angles	90.00, 101.29, 90.00

Refinement procedure

Resolution	48.640 - 2.510
R-factor	0.21354
Rwork	0.210
R-free	0.27707
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.441
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.931	0.122	0.941
Total number of observations	31046
Number of reflections	16687	870	713
<I/σ(I)>	7.7
Completeness [%]	92.4	95.3	81.6
Redundancy	1.9	2	1.5

Crystallization Conditions

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