8AEB

SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980104
Spacegroup name	C 1 2 1
Unit cell lengths	115.141, 53.472, 44.650
Unit cell angles	90.00, 101.30, 90.00

Refinement procedure

Resolution	48.373 - 1.830
Rwork	0.183
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.014
RMSD bond angle	2.067
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.373	48.450	1.880
High resolution limit [Å]	1.830	8.180	1.830
Rmerge	0.093	0.040	1.220
Rmeas	0.111	0.047	1.464
Rpim	0.060	0.025	0.800
Number of reflections	23313	294	1587
<I/σ(I)>	9.9	36.3	1.2
Completeness [%]	98.7	99.6	89.8
Redundancy	6.2	6.4	6
CC(1/2)	0.997	0.999	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M NaFormate, 21% PEG 3350, 10% Glycerol, 8% DMSO