8B0S

SARS-COV-2 Main Protease adduct with Au(NHC)Cl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-08
Detector	Bruker PHOTON III
Wavelength(s)	1.541
Spacegroup name	C 1 2 1
Unit cell lengths	111.920, 53.270, 44.550
Unit cell angles	90.00, 102.85, 90.00

Refinement procedure

Resolution	43.430 - 2.420
R-factor	0.2545
Rwork	0.254
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nxh
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.160	0.580
Number of reflections	9385	741
<I/σ(I)>	5.3	0.9
Completeness [%]	94.5	84.6
Redundancy	3	1.2
CC(1/2)	0.970	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.2M Ammonium Acetate, 20% PEG3350