7RNH

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-02-03
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	52.174, 81.980, 91.366
Unit cell angles	90.00, 95.46, 90.00

Refinement procedure

Resolution	25.970 - 2.000
R-factor	0.1633
Rwork	0.161
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ltj
RMSD bond length	0.007
RMSD bond angle	0.814
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.900	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.059	0.326
Rpim	0.032	0.174
Number of reflections	25832	2563
<I/σ(I)>	21.2	3.59
Completeness [%]	99.6	98.8
Redundancy	4.4	4.4
CC(1/2)	0.993	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0