9VUU

Crystal structure of SADS-CoV main protease (Lys35Val) in complex with 27h

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	121.238, 91.299, 67.890
Unit cell angles	90.00, 94.97, 90.00

Refinement procedure

Resolution	47.120 - 2.400
R-factor	0.1704
Rwork	0.168
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.979
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]	72.830	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.103	0.716
Rmeas	0.114	0.800
Rpim	0.048	0.350
Number of reflections	26062	3018
<I/σ(I)>	12.9	2.4
Completeness [%]	90.0	99.8
Redundancy	5.3
CC(1/2)	0.998	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	20% w/v PEG 8000, 100 mM MES pH 6.5, 200 mM magnesium acetate