7LB7

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2020-10-20
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	110.558, 55.691, 48.808
Unit cell angles	90.00, 101.31, 90.00

Refinement procedure

Resolution	14.920 - 2.400
Rwork	0.216
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xqs
RMSD bond length	0.009
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]	54.210	2.490	2.050
High resolution limit [Å]	2.000	2.400	2.000
Rmerge	0.082	0.336	0.544
Number of reflections	19852	888	1854
<I/σ(I)>	13.9	3.1	1.9
Completeness [%]	96.3	77.4	93.3
Redundancy	4.2	2.68	4

Crystallization Conditions

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