6XKH

THE 1.28A CRYSTAL STRUCTURE OF 3CL MAINPRO OF SARS-COV-2 WITH OXIDIZED C145 (sulfinic acid cysteine)

Replaces:  6XG2

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	2020-06-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	96.650, 83.313, 54.663
Unit cell angles	90.00, 118.00, 90.00

Refinement procedure

Resolution	32.640 - 1.280
R-factor	0.1573
Rwork	0.156
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
RMSD bond length	0.009
RMSD bond angle	1.013
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]	34.640	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.059	1.095
Rmeas	0.066	1.270
Rpim	0.029	0.627
Number of reflections	96251	4675
<I/σ(I)>	40.75	1.03
Completeness [%]	98.6	96.2
Redundancy	5.1	3.4
CC(1/2)	0.997	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.1 M Tris, 15% (w/v) PEG6000