7DW0

SARS-CoV-2 Mpro mutant (H41A) in complex with nsp14|15 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	2020-06-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978520
Spacegroup name	C 1 2 1
Unit cell lengths	97.970, 80.980, 51.710
Unit cell angles	90.00, 114.60, 90.00

Refinement procedure

Resolution	25.833 - 1.810
R-factor	0.1761
Rwork	0.174
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.680	30.680	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.058	0.036	0.870
Number of reflections	33373	382	2428
<I/σ(I)>	15.4
Completeness [%]	99.7	97	99.6
Redundancy	6.8	5.9	6.9

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