8SXR

Crystal structure of SARS-CoV-2 Mpro with C5a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1807
Spacegroup name	P 21 21 21
Unit cell lengths	67.607, 99.110, 102.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.060 - 2.114
R-factor	0.2031
Rwork	0.199
R-free	0.25185
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8ds2
RMSD bond length	0.006
RMSD bond angle	1.436
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.060	2.320
High resolution limit [Å]	2.114	2.114
Number of reflections	27119	1356
<I/σ(I)>	11.241	1.49
Completeness [%]	67.5	0.1413
Redundancy	6.51
CC(1/2)	0.997	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol