8UPV

Structure of SARS-Cov2 3CLPro in complex with Compound 33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 2
Unit cell lengths	45.446, 63.525, 105.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.600 - 1.570
R-factor	0.1759
Rwork	0.175
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.924
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.580	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.068	1.254
Rmeas	0.071	1.302
Rpim	0.019	0.347
Total number of observations	571234	29040
Number of reflections	42914	2111
<I/σ(I)>	21	2.3
Completeness [%]	98.5
Redundancy	13.3	13.8
CC(1/2)	1.000	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M Tris pH 9-9.5, 14-18% PEG 8K, also in a 1:1 ratio of protein to precipitant solution and cryoprotected with 20% glycerol