8UEA

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 29

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 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	95.740, 81.952, 54.472
Unit cell angles	90.00, 116.99, 90.00

Refinement procedure

Resolution	32.790 - 1.940
R-factor	0.1727
Rwork	0.169
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.006
RMSD bond angle	0.798
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]	59.102	1.679
High resolution limit [Å]	1.522	1.522
Rmerge	0.070	1.097
Number of reflections	37181	1859
<I/σ(I)>	12.2	1.5
Completeness [%]	93.1	71.9
Redundancy	7	6.9
CC(1/2)	0.999	0.674

Crystallization Conditions

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