7MLG

Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	113.450, 53.318, 45.474
Unit cell angles	90.00, 101.88, 90.00

Refinement procedure

Resolution	48.110 - 2.500
R-factor	0.22899
Rwork	0.224
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.005
RMSD bond angle	1.237
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.110	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	9329	1710
<I/σ(I)>	12.52	1.3
Completeness [%]	97.9	99.1
Redundancy	2.8
CC(1/2)	0.998	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	0.1 M BTP, pH 6.5, 20% PEG3350, 0.2 M potassium thiocyanate