9GIJ

Crystal structure of SARS-CoV-2 Mpro with compound 5

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9995
Spacegroup name	C 1 2 1
Unit cell lengths	98.150, 81.226, 51.732
Unit cell angles	90.00, 114.78, 90.00

Refinement procedure

Resolution	47.010 - 1.476
R-factor	0.1386
Rwork	0.135
R-free	0.17690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.388
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.010	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.056
Number of reflections	261893	13119
<I/σ(I)>	10.1
Completeness [%]	96.1
Redundancy	4.5
CC(1/2)		0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	PCB: 0.100000 M pH:6.00 ; PEG 1500: 25.000000 %w/v