7WYM

Structure of the SARS-COV-2 main protease with 337 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9789
Spacegroup name	C 1 2 1
Unit cell lengths	114.715, 53.717, 44.775
Unit cell angles	90.00, 101.24, 90.00

Refinement procedure

Resolution	56.260 - 2.050
R-factor	0.1954
Rwork	0.194
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.260	6.120
High resolution limit [Å]	2.050	2.050
Number of reflections	16283	1499
<I/σ(I)>	12.9
Completeness [%]	96.3
Redundancy	5.79
CC(1/2)	0.997	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.16 M Ammonium acetate, 23% PEG 3350, 0.1 M BIS-TRIS pH 6.9