9PFH

Crystal structure of SARS-CoV-2 Mpro Mutant P132H 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	2023-04-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.180700
Spacegroup name	P 21 21 21
Unit cell lengths	67.537, 98.678, 102.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.340 - 2.690
R-factor	0.2287
Rwork	0.223
R-free	0.28310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.744
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.340	2.830
High resolution limit [Å]	2.690	2.690
Rmerge	0.071	1.090
Number of reflections	11182	80
<I/σ(I)>	5.5
Completeness [%]	92.5
Redundancy	6.4
CC(1/2)	0.962	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	296	0.1 M Tris, pH 8, 15% PEG8000, 10% ethylene glycol