8TPI

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	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-18
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	114.758, 53.834, 45.265
Unit cell angles	90.00, 102.17, 90.00

Refinement procedure

Resolution	28.045 - 1.980
R-factor	0.2005
Rwork	0.198
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.001
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.890
High resolution limit [Å]	1.580	1.830
Rmerge	0.125	2.262
Rmeas	0.137	2.733
Rpim	0.054	1.495
Total number of observations	127336
Number of reflections	25119	1572
<I/σ(I)>	7.5
Completeness [%]	57.4	71.9
Redundancy	5.1	2.3
CC(1/2)	0.984	0.130

Crystallization Conditions

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