7KPH

SARS-CoV-2 Main Protease in mature form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.368480
Spacegroup name	C 1 2 1
Unit cell lengths	112.995, 52.847, 44.741
Unit cell angles	90.00, 102.86, 90.00

Refinement procedure

Resolution	55.080 - 1.460
R-factor	0.1677
Rwork	0.167
R-free	0.18090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5r8t
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.080	55.080	1.540
High resolution limit [Å]	1.460	4.620	1.460
Rmerge	0.049	0.038	0.461
Rmeas	0.058	0.045	0.550
Rpim	0.031	0.024	0.298
Total number of observations	142926	5114	19535
Number of reflections	42249	1451	5935
<I/σ(I)>	12.8	30.3	2.4
Completeness [%]	94.9	98.8	91.2
Redundancy	3.4	3.5	3.3
CC(1/2)	0.998	0.997	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M Bis-Tris, 25% PEG 3350 cryo 30% PEG 400