9VUX

Crystal structure of SADS-CoV main protease with an added Asn51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	121.110, 90.460, 68.300
Unit cell angles	90.00, 95.59, 90.00

Refinement procedure

Resolution	47.450 - 1.960
R-factor	0.1936
Rwork	0.192
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.585
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.270	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.079	1.035
Rmeas	0.086	1.122
Rpim	0.033	0.426
Number of reflections	52490	3678
<I/σ(I)>	12.8	2.1
Completeness [%]	99.8
Redundancy	6.7
CC(1/2)	0.998	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.12 M Alcohols, 0.1 M Buffer System 1 pH 6.5, 30% v/v Precipitant Mix 2