8TPC

Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2023-02-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97919
Spacegroup name	C 1 2 1
Unit cell lengths	114.696, 53.978, 44.562
Unit cell angles	90.00, 101.46, 90.00

Refinement procedure

Resolution	48.659 - 1.730
R-factor	0.1856
Rwork	0.183
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.878
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.690
High resolution limit [Å]	1.500	4.070	1.650
Rmerge	0.199	0.035	5.700
Rmeas	0.219	0.039	6.713
Rpim	0.105	0.018	3.463
Total number of observations	163074
Number of reflections	37161	2206	1666
<I/σ(I)>	3.4
Completeness [%]	87.3	99.9	78.7
Redundancy	4.4	4.8	3.4
CC(1/2)	0.986	0.997	0.037

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	20% PEG 3350, 0.2M Sodium thiocyanate