7RMZ

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-02-24
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	52.284, 82.224, 91.243
Unit cell angles	90.00, 95.50, 90.00

Refinement procedure

Resolution	26.020 - 2.100
R-factor	0.1541
Rwork	0.152
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ltj
RMSD bond length	0.004
RMSD bond angle	0.633
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	0.431
Rpim	0.054	0.339
Number of reflections	22447	2251
<I/σ(I)>	11.01	2.23
Completeness [%]	99.8	100
Redundancy	3.4
CC(1/2)	0.991	0.764

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