7XAR

Crystal structure of 3C-like protease from SARS-CoV-2 in complex with covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	47.027, 63.362, 102.831
Unit cell angles	90.00, 90.40, 90.00

Refinement procedure

Resolution	47.070 - 1.600
R-factor	0.1746
Rwork	0.173
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.009
RMSD bond angle	1.553
Data reduction software	XDS (20210323)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.059	0.883
Number of reflections	79374	3908
<I/σ(I)>	18.3	2.2
Completeness [%]	99.5	98.6
Redundancy	6.8	7
CC(1/2)	0.999	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	8 mM Nickel chloride 80 mM TRIS (pH 8.5) 16% PEG-MME 2,000 20% Glycerol