8HHU

Crystal structure of the SARS-CoV-2 main protease in complex with SY110

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976246
Spacegroup name	C 1 2 1
Unit cell lengths	98.704, 82.411, 51.946
Unit cell angles	90.00, 114.69, 90.00

Refinement procedure

Resolution	44.840 - 2.258
R-factor	0.1873
Rwork	0.185
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4 (16-JUL-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.680	2.330
High resolution limit [Å]	2.258	2.258
Rmerge	0.067	0.619
Rmeas	0.072	0.672
Rpim	0.028	0.258
Number of reflections	17608	1599
<I/σ(I)>	14	3
Completeness [%]	98.8
Redundancy	6.8
CC(1/2)	0.998	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.2 M BIS-TRIS pH 5.5, 25% w/v PEG 3350