7DVP

SARS-CoV-2 Mpro mutant (H41A) in complex with nsp4|5 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	98.228, 82.581, 54.145
Unit cell angles	90.00, 117.79, 90.00

Refinement procedure

Resolution	43.960 - 1.690
R-factor	0.1808
Rwork	0.179
R-free	0.21870
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]	43.960	43.960	1.730
High resolution limit [Å]	1.690	7.550	1.690
Rmerge	0.051	0.024	0.440
Rmeas	0.060	0.029	0.526
Total number of observations	247572
Number of reflections	37859	917	6011
<I/σ(I)>	13.71	40.98	2.28
Completeness [%]	87.2	96.6	96.1
Redundancy	3.356	3.683	3.316
CC(1/2)	0.999	0.999	0.883

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