7JFQ

The crystal structure of 3CL MainPro of SARS-CoV-2 with de-oxidized C145

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	2020-06-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	44.376, 63.461, 107.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 1.550
R-factor	0.1706
Rwork	0.169
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xkh
RMSD bond length	0.009
RMSD bond angle	1.016
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]	41.000	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.099	0.980
Rmeas	0.110	1.109
Rpim	0.047	0.508
Number of reflections	44313	2189
<I/σ(I)>	21.8	2.1
Completeness [%]	99.2	98.7
Redundancy	5.2	4.4
CC(1/2)	0.993	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.1 M TRIS pH 8.5 and 15% (w/v) PEG 6000