8TPH

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	114.647, 53.338, 45.089
Unit cell angles	90.00, 102.08, 90.00

Refinement procedure

Resolution	27.442 - 1.520
R-factor	0.1768
Rwork	0.175
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.993
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.080	0.051	2.320
Rmeas	0.087	0.055	3.035
Rpim	0.034	0.020	1.930
Total number of observations	259093
Number of reflections	44533	2417	1394
<I/σ(I)>	9
Completeness [%]	94.4	99	60.2
Redundancy	5.8	7.3	1.6
CC(1/2)	0.997	0.998	0.019

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	25% PEG 1500. 100mM MMT buffer, pH 6.5