8UEH

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 31

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	96.957, 81.670, 54.505
Unit cell angles	90.00, 117.37, 90.00

Refinement procedure

Resolution	40.830 - 1.880
R-factor	0.167
Rwork	0.164
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.006
RMSD bond angle	0.802
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]	59.255	1.643
High resolution limit [Å]	1.459	1.459
Rmerge	0.071	0.836
Number of reflections	41463	2074
<I/σ(I)>	10.7	1.5
Completeness [%]	93.5	68.5
Redundancy	5.8	5.1
CC(1/2)	0.998	0.658

Crystallization Conditions

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