8UDX

Crystal structure of SARS-CoV-2 3CL protease with C145 sulfinic acid in complex with inhibitor 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	99.254, 80.994, 52.249
Unit cell angles	90.00, 115.11, 90.00

Refinement procedure

Resolution	44.940 - 1.790
R-factor	0.1832
Rwork	0.180
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.006
RMSD bond angle	0.818
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.170	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.094	0.978
Number of reflections	39472	2113
<I/σ(I)>	13.2
Completeness [%]	99.2	99.4
Redundancy	6.8	7
CC(1/2)	0.997	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	277	100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate