8U3O

SARS-CoV-2 Main Protease A173V in complex with CDD-1819

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2023-03-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	68.057, 101.129, 105.293
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.700 - 1.880
R-factor	0.1927
Rwork	0.190
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.005
Data reduction software	MOSFLM (v7.4.0)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.700	1.947
High resolution limit [Å]	1.880	1.880
Number of reflections	59718	5910
<I/σ(I)>	15.68
Completeness [%]	99.8	99.88
Redundancy	11
CC(1/2)	0.999	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M PCB buffer pH 7, 25% w/v PEG 1500