8TPF

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	113.163, 52.569, 44.749
Unit cell angles	90.00, 102.56, 90.00

Refinement procedure

Resolution	43.678 - 1.950
R-factor	0.1903
Rwork	0.184
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.895
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.282	0.074	4.429
Rmeas	0.317	0.083	5.011
Rpim	0.142	0.037	2.310
Total number of observations	99433
Number of reflections	20520	1072	1017
<I/σ(I)>	3.1
Completeness [%]	100.0	100	100
Redundancy	4.8	4.8	4.6
CC(1/2)	0.980	0.990	0.080

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	25% PEG 1500, 100mM PCB buffer pH 7.0