7RVN

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2020-11-01
Detector	RIGAKU
Wavelength(s)	1.54180
Spacegroup name	I 1 2 1
Unit cell lengths	51.920, 81.180, 90.086
Unit cell angles	90.00, 96.30, 90.00

Refinement procedure

Resolution	47.000 - 1.630
R-factor	0.198
Rwork	0.197
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.009
RMSD bond angle	1.378
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]	47.000	1.660
High resolution limit [Å]	1.630	1.630
Number of reflections	44271	2077
<I/σ(I)>	12.5
Completeness [%]	95.8
Redundancy	5.9
CC(1/2)	0.996	0.703

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