7L8I

SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-09
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	47.780, 106.378, 54.105
Unit cell angles	90.00, 103.06, 90.00

Refinement procedure

Resolution	23.740 - 2.100
R-factor	0.2093
Rwork	0.206
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m03
RMSD bond length	0.003
RMSD bond angle	0.568
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19_4080)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.740	2.180
High resolution limit [Å]	2.100	2.104
Rmerge	0.086	0.385
Rpim	0.055	0.248
Number of reflections	28161	2360
<I/σ(I)>	9.05	3.09
Completeness [%]	92.2
Redundancy	3.5
CC(1/2)	0.999	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% (w/v) PEG 3350, 0.1 M Bis-Tris-Methane pH 5.5 and 0.2 M NaCl