6XOA

The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-19
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	62.914, 67.850, 77.886
Unit cell angles	77.93, 89.55, 72.90

Refinement procedure

Resolution	45.750 - 2.100
R-factor	0.2076
Rwork	0.205
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
RMSD bond length	0.002
RMSD bond angle	0.461
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.800	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.088	0.565
Rmeas	0.118	0.764
Rpim	0.078	0.511
Number of reflections	62329	2830
<I/σ(I)>	17.4	1.1
Completeness [%]	90.2	81.8
Redundancy	2.1	2
CC(1/2)	0.981	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.02 M sodium/potassium phosphate, 20% w/v PEG 3350