7DVW

SARS-CoV-2 Mpro mutant (H41A) in complex with nsp5|6 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	2020-04-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978520
Spacegroup name	C 1 2 1
Unit cell lengths	96.390, 81.976, 54.386
Unit cell angles	90.00, 117.17, 90.00

Refinement procedure

Resolution	19.750 - 1.490
R-factor	0.1412
Rwork	0.140
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.750	19.750	1.530
High resolution limit [Å]	1.490	6.670	1.490
Rmerge	0.049	0.048	0.693
Rmeas	0.053	0.052	0.777
Total number of observations	396160
Number of reflections	59894	680	3579
<I/σ(I)>	19.72	40.58	2.16
Completeness [%]	97.8	93.5	79.4
Redundancy	6.614	6.843	4.663
CC(1/2)	0.999	0.997	0.902

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