7RVM

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11

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	2020-11-06
Detector	RIGAKU
Wavelength(s)	1.54180
Spacegroup name	I 1 2 1
Unit cell lengths	51.980, 81.350, 89.634
Unit cell angles	90.00, 96.11, 90.00

Refinement procedure

Resolution	46.930 - 1.950
R-factor	0.2071
Rwork	0.205
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7
RMSD bond length	0.009
RMSD bond angle	1.673
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]	46.930	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	26421	1866
<I/σ(I)>	9.3
Completeness [%]	97.4
Redundancy	6.9
CC(1/2)	0.996	0.865

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