9XG4

The crystal structure of SARS-CoV-1 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	107.857, 82.127, 53.034
Unit cell angles	90.00, 106.31, 90.00

Refinement procedure

Resolution	32.067 - 1.726
R-factor	0.1955
Rwork	0.194
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.913
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]	51.760	1.790
High resolution limit [Å]	1.726	1.726
Number of reflections	40666	1998
<I/σ(I)>	23.7
Completeness [%]	99.0
Redundancy	6.3
CC(1/2)	0.999	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	1.1 M Ammonium tartrate dibasic pH 7.0