7P51

CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980111
Spacegroup name	C 1 2 1
Unit cell lengths	115.170, 53.560, 44.880
Unit cell angles	90.00, 101.24, 90.00

Refinement procedure

Resolution	48.442 - 1.474
Rwork	0.181
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.012
RMSD bond angle	1.856
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.442	1.560
High resolution limit [Å]	1.470	1.470
Number of reflections	45078	7042
<I/σ(I)>	13.68
Completeness [%]	99.4
Redundancy	6.9
CC(1/2)	0.999	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M NaFORMATE, 20% PEG 3350, 10% GLYCEROL, 5% DMSO