9KGQ

Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95365
Spacegroup name	P 1 21 1
Unit cell lengths	55.660, 99.294, 59.927
Unit cell angles	90.00, 108.66, 90.00

Refinement procedure

Resolution	46.570 - 1.500
R-factor	0.2011
Rwork	0.200
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2g
RMSD bond length	0.012
RMSD bond angle	1.238
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.570	1.520
High resolution limit [Å]	1.500	1.500
Number of reflections	97141	4491
<I/σ(I)>	8.4
Completeness [%]	98.2
Redundancy	3.5
CC(1/2)	0.999	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	4% v/v TacsimateTM pH 6.0, 12% w/v Polyethylene glycol 3,350