8CDC

Native 3CLpro from SARS-CoV-2 at 1.54 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976240
Spacegroup name	C 1 2 1
Unit cell lengths	114.063, 53.485, 44.624
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	43.519 - 1.540
Rwork	0.185
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
RMSD bond length	0.010
RMSD bond angle	1.831
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.600	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.050	0.961
Rmeas	0.054	1.136
Rpim	0.030	0.621
Number of reflections	38825	1885
<I/σ(I)>	15.3	1.6
Completeness [%]	100.0	100
Redundancy	6.6
CC(1/2)	0.999	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	20-60 mM ammonium acetate buffer at pH 7.0 and 20-30 % PEG4000 as a precipitant