8UE0

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 47

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	98.309, 82.011, 52.202
Unit cell angles	90.00, 115.61, 90.00

Refinement procedure

Resolution	32.710 - 2.160
R-factor	0.1661
Rwork	0.161
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.007
RMSD bond angle	0.848
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]	60.201	1.919
High resolution limit [Å]	1.785	1.785
Rmerge	0.062	1.193
Number of reflections	35216	1382
<I/σ(I)>	11.5	1.4
Completeness [%]	99.6	48.7
Redundancy	6.3
CC(1/2)	0.999	0.504

Crystallization Conditions

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