8UEF

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 32

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 S 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	96.740, 81.280, 54.635
Unit cell angles	90.00, 116.97, 90.00

Refinement procedure

Resolution	43.530 - 1.960
R-factor	0.1695
Rwork	0.166
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.007
RMSD bond angle	0.806
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]	59.143	1.651
High resolution limit [Å]	1.440	1.440
Rmerge	0.067	0.840
Number of reflections	37685	1885
<I/σ(I)>	10.5	1.6
Completeness [%]	92.8	67.3
Redundancy	5.4
CC(1/2)	0.999	0.653

Crystallization Conditions

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