8UPW

Structure of SARS-Cov2 3CLPro in complex with Compound 34

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 2
Unit cell lengths	45.580, 63.380, 105.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 1.440
R-factor	0.1776
Rwork	0.176
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.949
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]	19.880	1.460
High resolution limit [Å]	1.440	1.440
Rmerge	0.078	1.330
Rmeas	0.081	1.380
Rpim	0.022	0.364
Number of reflections	56250	2729
<I/σ(I)>	117.5	2.2
Completeness [%]	99.9	99.8
Redundancy	13.6
CC(1/2)	0.999	0.837

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 in a 1:1 ratio of protein to precipitant solution, and cryoprotected with 20% glycerol