8YSA

The co-crystal structure of SARS-CoV-2 Mpro in complex with compound H102

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 61 2 2
Unit cell lengths	106.334, 106.334, 82.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.560 - 1.500
R-factor	0.1819
Rwork	0.181
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.754
Data scaling software	HKL-3000 (7.21)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.500	1.500
Number of reflections	44253	44165
<I/σ(I)>	48.5
Completeness [%]	99.8
Redundancy	37.9
CC(1/2)	0.999	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M MES monohydrate pH 6.0 and 20% w/v Polyethylene glycol monomethyl ether 2,000