7KYU

The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate

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	2020-09-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	98.220, 81.979, 51.716
Unit cell angles	90.00, 114.63, 90.00

Refinement procedure

Resolution	30.890 - 1.480
R-factor	0.1624
Rwork	0.161
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jfq
RMSD bond length	0.013
RMSD bond angle	1.228
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.000	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.069	1.051
Rmeas	0.081
Rpim	0.043	0.716
Number of reflections	60154	2944
<I/σ(I)>	32	1.12
Completeness [%]	98.0	97.1
Redundancy	3.4	2.7
CC(1/2)	0.996	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	0.2 M Sodium chloride, 0.1M MES, 20% (w/v) PEG6000