8TPD

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	112.109, 52.639, 44.528
Unit cell angles	90.00, 102.46, 90.00

Refinement procedure

Resolution	43.480 - 1.680
R-factor	0.1795
Rwork	0.177
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.034
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	1.650
High resolution limit [Å]	1.500	4.070	1.620
Rmerge	0.178	0.040	3.320
Rmeas	0.203	0.045	4.100
Rpim	0.094	0.020	2.349
Total number of observations	156729
Number of reflections	36365	2107	1622
<I/σ(I)>	3.8
Completeness [%]	88.9	100	78.9
Redundancy	4.3	4.9	2.8
CC(1/2)	0.986	0.990	0.093

Crystallization Conditions

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