8TY3

MI-31 ligand bound to SARS-CoV-2 Mpro

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-04-26
Detector	Bruker PHOTON II
Wavelength(s)	1.5430
Spacegroup name	I 1 2 1
Unit cell lengths	51.532, 80.228, 89.337
Unit cell angles	90.00, 96.50, 90.00

Refinement procedure

Resolution	24.450 - 1.850
R-factor	0.2112
Rwork	0.210
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.196
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.450	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.032	0.390
Rmeas	0.045	0.551
Rpim	0.032	0.390
Number of reflections	30875	3102
<I/σ(I)>	13.69	2.55
Completeness [%]	96.9	99.48
Redundancy	2
CC(1/2)	0.999	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0