8TPE

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-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	44.743, 54.064, 115.330
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	38.434 - 1.610
R-factor	0.2071
Rwork	0.206
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.884
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	1.620
High resolution limit [Å]	1.590	4.320	1.590
Rmerge	0.221	0.085	2.525
Rmeas	0.234	0.090	2.909
Rpim	0.076	0.028	1.411
Total number of observations	613614
Number of reflections	71237	3735	3211
<I/σ(I)>	3.5
Completeness [%]	98.3	98.9	91.1
Redundancy	8.6	10.2	3.4
CC(1/2)	1.000	0.996	0.238

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	20% PEG 6000, 200mM NaCl, 100mM Hepes/NaOH pH 7