8H7K

SARS-CoV-2 Mpro Double Mutant (H41A and T21I) in complex with nsp4/5 peptidyl substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978530
Spacegroup name	C 1 2 1
Unit cell lengths	97.668, 80.884, 51.647
Unit cell angles	90.00, 114.52, 90.00

Refinement procedure

Resolution	19.940 - 1.450
R-factor	0.1686
Rwork	0.168
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dvp
Data reduction software	autoPROC
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.940	19.940	1.540
High resolution limit [Å]	1.450	4.260	1.450
Rmerge	0.034	0.020	0.749
Rmeas	0.037	0.022	0.813
Total number of observations	431767
Number of reflections	64519	2559	10339
<I/σ(I)>	24.02	79.19	2.38
Completeness [%]	99.7	97.8	99.7
Redundancy	6.692	6.504	6.594
CC(1/2)	1.000	0.999	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2% w/v Lidocaine hydrochloride monohydrate, 0.2% w/v Procaine hydrochloride, 0.2% w/v Proparacaine hydrochloride, 0.2% w/v tetracaine hydrochloride, 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid), 20% v/v Glycerol, 10% w/v PEG 4,000