7LMC

Structure of SARS CoV-2 main protease shows simultaneous processing of its N- and C-terminii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	98
Detector technology	PIXEL
Collection date	2020-08-10
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	62.770, 66.300, 80.260
Unit cell angles	80.52, 89.46, 70.55

Refinement procedure

Resolution	79.070 - 2.977
R-factor	0.2117
Rwork	0.208
R-free	0.28810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xho
RMSD bond length	0.009
RMSD bond angle	1.090
Data reduction software	XDS (autoPROC)
Data scaling software	Aimless (autoPROC)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.069	2.987
High resolution limit [Å]	2.977	2.977
Number of reflections	21828	248
<I/σ(I)>	10.6
Completeness [%]	88.7	93.2
Redundancy	1.8
CC(1/2)	0.996	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	286	0.1 M MES, pH 6, 20 % PEG 6000, 0.2 M ammonium chloride