9VUT

Crystal structure of SADS-CoV main protease (Lys35Val)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-01-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	121.564, 91.332, 67.987
Unit cell angles	90.00, 95.09, 90.00

Refinement procedure

Resolution	67.720 - 2.140
R-factor	0.1898
Rwork	0.188
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.064
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]	72.920	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.158	0.828
Rmeas	0.171	0.932
Rpim	0.066	0.417
Number of reflections	39195	3207
<I/σ(I)>	10.3	2
Completeness [%]	95.9	96.7
Redundancy	6.5
CC(1/2)	0.995	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.2 M potassium citrate tribasic monohydrate, 20% w/v PEG 3350