7TDU

Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-10-11
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	55.020, 81.217, 88.825
Unit cell angles	90.00, 96.72, 90.00

Refinement procedure

Resolution	29.900 - 2.200
Rwork	0.237
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7n8c
RMSD bond length	0.011
RMSD bond angle	1.200
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]	59.750	2.320	1.920
High resolution limit [Å]	1.850	2.200	1.850
Rmerge	0.076	0.367	0.671
Rpim		0.223
Number of reflections	32013	1840	3127
<I/σ(I)>	13.6	2.1	1.4
Completeness [%]	96.6	64.2	94.2
Redundancy	5.4	2.9	5.4
CC(1/2)		0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	287	20% PEG3350, 0.1 M Bis-Tris pH 6.5
1	VAPOR DIFFUSION, SITTING DROP	6.6	287	20% PEG3350, 0.1 M Bis-Tris pH 6.5