8UEB

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 30

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 EIGER2 S 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	96.436, 82.113, 54.634
Unit cell angles	90.00, 117.20, 90.00

Refinement procedure

Resolution	32.840 - 2.030
R-factor	0.1665
Rwork	0.163
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.007
RMSD bond angle	0.851
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]	59.314	1.531
High resolution limit [Å]	1.505	1.505
Rmerge	0.068	1.077
Number of reflections	32061	1698
<I/σ(I)>	12.7	1.6
Completeness [%]	82.6	67.9
Redundancy	6.9
CC(1/2)	0.999	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	277	100 mM MES, 20% w/v PEG4000, 100 mM sodium phosphate monobasic