8UTE

Structure of SARS-Cov2 3CLPro in complex with Compound 27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.18053
Spacegroup name	C 1 2 1
Unit cell lengths	94.820, 80.210, 54.110
Unit cell angles	90.00, 116.37, 90.00

Refinement procedure

Resolution	44.550 - 1.450
R-factor	0.2038
Rwork	0.203
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (24-FEB-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.550	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.026	0.665
Rmeas	0.030	0.765
Rpim	0.015	0.372
Total number of observations	257569	12440
Number of reflections	63750	3099
<I/σ(I)>	20.8	2.2
Completeness [%]	99.4
Redundancy	4	4
CC(1/2)	1.000	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M sodium cacodylate pH 6, 40% v/v MPD, 5% w/v PEG 3350 in a 1:1 ratio of protein to precipitant solution