9XG2

The crystal structure of SARS-CoV-2 Main protease in complex with inhibitor FD2-21

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2025-09-27
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	113.584, 54.757, 45.151
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	44.377 - 2.039
R-factor	0.1947
Rwork	0.192
R-free	0.23740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.429
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.740	2.110
High resolution limit [Å]	2.039	2.039
Number of reflections	17411	1194
<I/σ(I)>	12
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.998	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1 M BIS-TRIS pH 6.5