8UR9

Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	67.910, 99.895, 104.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.910 - 2.300
R-factor	0.2051
Rwork	0.203
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.910	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.155
Rmeas	0.162
Rpim	0.044	0.614
Number of reflections	31931	3138
<I/σ(I)>	13.7	1.25
Completeness [%]	99.5	99.18
Redundancy	13.2	12.8
CC(1/2)	0.999	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	10% v/v 2-Propanol 0.1 M BICINE pH 8.5 30% w/v Polyethylene glycol 1500