8UEI

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 28

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	2023-08-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	97.055, 83.204, 54.685
Unit cell angles	90.00, 117.50, 90.00

Refinement procedure

Resolution	27.160 - 1.710
R-factor	0.1648
Rwork	0.162
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8udf
RMSD bond length	0.006
RMSD bond angle	0.836
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]	27.160	1.750
High resolution limit [Å]	1.710	1.710
Rmerge	0.086	0.714
Number of reflections	41110	2894
<I/σ(I)>	13.8	2.6
Completeness [%]	98.4	94.6
Redundancy	3.6	7.1
CC(1/2)	0.998	0.806

Crystallization Conditions

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