7N5Z

SARS-CoV-2 Main protease C145S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRUS BEAMLINE MANACA
Synchrotron site	LNLS SIRUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-02
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	C 1 2 1
Unit cell lengths	114.861, 53.403, 44.779
Unit cell angles	90.00, 101.86, 90.00

Refinement procedure

Resolution	48.240 - 1.760
R-factor	0.1588
Rwork	0.155
R-free	0.19690
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 (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.240	48.240	1.850
High resolution limit [Å]	1.760	5.560	1.760
Rmerge	0.053	0.028	0.502
Rmeas	0.063	0.034	0.596
Rpim	0.034	0.018	0.318
Total number of observations	83163	2984	13047
Number of reflections	25356	874	3819
<I/σ(I)>	12.8	31.6	2.7
Completeness [%]	95.9	98.9	99.7
Redundancy	3.3	3.4	3.4
CC(1/2)	0.999	0.999	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Bis-Tris, pH 6.5, 25% w/v PEG3350