7RM2

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-04-20
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	52.403, 81.889, 91.706
Unit cell angles	90.00, 95.37, 90.00

Refinement procedure

Resolution	26.090 - 2.000
R-factor	0.1675
Rwork	0.166
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ltj
RMSD bond length	0.003
RMSD bond angle	0.608
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.960	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.086	0.469
Rpim	0.046	0.245
Number of reflections	26130	2616
<I/σ(I)>	15.34	2.2
Completeness [%]	99.9	100
Redundancy	4.5	4.5
CC(1/2)	0.992	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0