9KGR

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

This is a non-PDB format compatible entry.

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	2021-02-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95365
Spacegroup name	P 1 21 1
Unit cell lengths	48.611, 106.543, 54.605
Unit cell angles	90.00, 102.34, 90.00

Refinement procedure

Resolution	47.490 - 1.470
R-factor	0.1856
Rwork	0.185
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2g
RMSD bond length	0.006
RMSD bond angle	1.105
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]	47.700	1.490
High resolution limit [Å]	1.470	1.470
Number of reflections	92033	4403
<I/σ(I)>	14.5
Completeness [%]	99.8
Redundancy	6.9
CC(1/2)	0.999	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Magnesium sulfate heptahydrate,