7DW6

SARS-CoV-2 Mpro mutant (H41A) in complex with nsp15|16 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	2020-05-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978520
Spacegroup name	C 1 2 1
Unit cell lengths	96.723, 81.660, 54.386
Unit cell angles	90.00, 117.33, 90.00

Refinement procedure

Resolution	48.315 - 1.700
R-factor	0.1879
Rwork	0.186
R-free	0.22090
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]	48.315	48.315	1.740
High resolution limit [Å]	1.695	7.580	1.700
Rmerge	0.040	0.021	0.624
Rmeas	0.047	0.024	0.735
Number of reflections	40221	861	5635
<I/σ(I)>	16.15	49.36	1.96
Completeness [%]	95.8	92.1	93.8
Redundancy	3.517	3.585	3.53
CC(1/2)	0.999	0.999	0.823

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