7RVZ

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-05-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99988
Spacegroup name	I 1 2 1
Unit cell lengths	51.820, 80.950, 89.536
Unit cell angles	90.00, 96.39, 90.00

Refinement procedure

Resolution	43.450 - 1.900
R-factor	0.1925
Rwork	0.191
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.008
RMSD bond angle	1.727
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.880	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	27791	1767
<I/σ(I)>	8.7
Completeness [%]	96.1
Redundancy	6.4
CC(1/2)	0.997	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0