7JUN

Joint neutron/X-ray structure of SARS-CoV-2 3CL Mpro at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2020-07-20
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	114.927, 54.686, 45.216
Unit cell angles	90.00, 101.46, 90.00

Refinement procedure

Resolution	14.960 - 2.500
Rwork	0.201
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
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]	56.320	2.590	2.380
High resolution limit [Å]	2.300	2.500	2.300
Rmerge	0.129	0.333	0.589
Rpim	0.070		0.355
Number of reflections	12094		1196
<I/σ(I)>	9.31	3.7	1.6
Completeness [%]	97.9	83.3	96.1
Redundancy	4.3	4.7	3.7
CC(1/2)	0.991		0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	18% PEG3350, 0.1 M Bis-Tris pH 6.6, 3% DMSO
1	VAPOR DIFFUSION, SITTING DROP		287	18% PEG3350, 0.1 M Bis-Tris pH 6.6, 3% DMSO