7L0D

SARS-CoV-2 Main Protease (Mpro) in Complex with ML188

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	113.190, 52.666, 46.098
Unit cell angles	90.00, 102.83, 90.00

Refinement procedure

Resolution	30.160 - 2.390
R-factor	0.2042
Rwork	0.201
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m03
RMSD bond length	0.003
RMSD bond angle	0.584
Data reduction software	HKL-3000
Data scaling software	HKL-3000 (v703x)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.160	2.476
High resolution limit [Å]	2.390	2.390
Rmerge	0.069	0.313
Rpim	0.045	0.210
Number of reflections	9338	886
<I/σ(I)>	12.33	3.39
Completeness [%]	87.9	84.62
Redundancy	3
CC(1/2)	0.995	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	23% (w/v) PEG 3350, Potassium Sodium Tartrate Tetrahydrate