7LCR

Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	67.740, 101.510, 102.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 1.950
R-factor	0.2397
Rwork	0.238
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.017
RMSD bond angle	1.984
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	99833	5191
<I/σ(I)>	8.1
Completeness [%]	99.8
Redundancy	13.06
CC(1/2)	0.997	0.562

Crystallization Conditions

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