7R7H

Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9794600009918214
Spacegroup name	P 1 21 1
Unit cell lengths	45.460, 53.790, 115.460
Unit cell angles	90.00, 101.09, 90.00

Refinement procedure

Resolution	34.340 - 2.150
R-factor	0.2061
Rwork	0.203
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.014
RMSD bond angle	1.474
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.340	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	59840	38927
<I/σ(I)>	9.23
Completeness [%]	96.6
Redundancy	3.34
CC(1/2)	0.998	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.2 M Ammonium chloride 0.1 M HEPES 7.0 20 % w/v PEG 6000