7N8C

Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-03-10
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	55.314, 81.301, 88.578
Unit cell angles	90.00, 96.46, 90.00

Refinement procedure

Resolution	12.860 - 2.500
Rwork	0.187
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.720	2.590	2.270
High resolution limit [Å]	2.200	2.500	2.200
Rmerge	0.107	0.283	0.602
Rpim	0.055
Number of reflections	19108	1176	1884
<I/σ(I)>	11.4	5.8	1.6
Completeness [%]	96.3	88.4	94.7
Redundancy	4.7	5.6	4.8
CC(1/2)	0.992		0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	18% PEG3350, 0.1 M Bis-Tris pH 7.0 reservoir solution and 0.2 microL microseeds at 1:200 dilution
1	VAPOR DIFFUSION, SITTING DROP	7	293	18% PEG3350, 0.1 M Bis-Tris pH 7.0 reservoir solution and 0.2 microL microseeds at 1:200 dilution