8FY7

SARS-CoV-2 main protease in complex with covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	54.908, 98.648, 58.971
Unit cell angles	90.00, 107.81, 90.00

Refinement procedure

Resolution	52.280 - 1.940
R-factor	0.1727
Rwork	0.171
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rfs
RMSD bond length	0.010
RMSD bond angle	0.881
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.290	52.290	2.010
High resolution limit [Å]	1.940	4.180	1.940
Rmerge	0.074	0.048	0.332
Rmeas	0.081	0.052	0.361
Rpim	0.031	0.020	0.142
Number of reflections	44261	4494	4420
<I/σ(I)>	12.5	46.6	1.6
Completeness [%]	100.0	100	100
Redundancy	6.5
CC(1/2)	0.998	0.998	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291.15	29%(w/v) PEG 1500, 0.1M MIB pH 5.5