8TPB

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	2022-07-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	44.857, 53.597, 114.959
Unit cell angles	90.00, 100.21, 90.00

Refinement procedure

Resolution	43.842 - 1.880
R-factor	0.1999
Rwork	0.198
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.055
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	1.720
High resolution limit [Å]	1.630	4.420	1.690
Rmerge	0.109	0.029	4.457
Rmeas	0.123	0.032	5.739
Rpim	0.057	0.015	3.553
Number of reflections	52904	3434	830
<I/σ(I)>	5.4
Completeness [%]	79.4	99.3	24.6
Redundancy	4.2	4.8	1.5
CC(1/2)	1.000	0.998	0.055

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	25% PEG 3350, 0.1M Hepes PH 7.5