7DVX

SARS-CoV-2 Mpro mutant (H41A) in complex with nsp6|7 peptidyl substrate

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	2020-06-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978520
Spacegroup name	C 1 2 1
Unit cell lengths	98.626, 82.546, 51.729
Unit cell angles	90.00, 115.48, 90.00

Refinement procedure

Resolution	46.696 - 1.800
R-factor	0.2016
Rwork	0.199
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.696	46.696	1.840
High resolution limit [Å]	1.797	8.040	1.800
Rmerge	0.056	0.034	0.548
Rmeas	0.067	0.041	0.651
Number of reflections	34605	733	4992
<I/σ(I)>	13.78	36.95	2.22
Completeness [%]	98.3	94.3	98.4
Redundancy	3.416	3.276	3.345
CC(1/2)	0.998	0.997	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K