7JQ2

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5

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	2020-07-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	45.320, 53.300, 114.590
Unit cell angles	90.00, 100.97, 90.00

Refinement procedure

Resolution	38.920 - 1.400
R-factor	0.1604
Rwork	0.158
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.008
RMSD bond angle	1.220
Data reduction software	iMOSFLM
Data scaling software	pointless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.250	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	51140	2451
<I/σ(I)>	10.7
Completeness [%]	97.0
Redundancy	4
CC(1/2)	0.998	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0, with a protein concentration of 14 mg/ml