9LUF

Crystal structure of SARS-Cov-2 main protease S144A mutant in complex with Bofutrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-01-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	68.080, 101.120, 104.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.590 - 1.990
R-factor	0.200351425207
Rwork	0.199
R-free	0.22972
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.879
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.590	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.145	1.280
Number of reflections	50168	3660
<I/σ(I)>	14.3
Completeness [%]	100.0
Redundancy	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M HEPES pH6.5, 10% isopropanol, 22% PEG3350