8CZX

Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	54.857, 98.497, 58.682
Unit cell angles	90.00, 107.65, 90.00

Refinement procedure

Resolution	33.460 - 1.650
R-factor	0.1799
Rwork	0.178
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.630	48.630	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.039	0.017	0.626
Total number of observations	254941	1582	13155
Number of reflections	70053	433	3481
<I/σ(I)>	11.5	38	1.6
Completeness [%]	98.3	94.4	97.5
Redundancy	3.6	3.7	3.8
CC(1/2)	0.999	0.999	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	25% (w/v) PEG 1500, 100 MIB