7JQ3

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS IV
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2020-07-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5
Spacegroup name	I 1 2 1
Unit cell lengths	45.240, 53.760, 113.822
Unit cell angles	90.00, 101.13, 90.00

Refinement procedure

Resolution	48.440 - 2.100
R-factor	0.2094
Rwork	0.207
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.009
RMSD bond angle	1.177
Data reduction software	iMOSFLM
Data scaling software	pointless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.440	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	15795	1265
<I/σ(I)>	8.8
Completeness [%]	99.9
Redundancy	4.2
CC(1/2)	0.995	0.633

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