8B0T

SARS-CoV-2 Main Protease adduct with Au(PEt3)Br

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2002-06-28
Detector	Bruker PHOTON III
Wavelength(s)	1.541
Spacegroup name	C 1 2 1
Unit cell lengths	114.220, 53.510, 44.800
Unit cell angles	90.00, 102.06, 90.00

Refinement procedure

Resolution	24.130 - 2.400
R-factor	0.2391
Rwork	0.237
R-free	0.27550
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]	26.190	2.490
High resolution limit [Å]	2.400	2.410
Rmerge	0.180	0.900
Number of reflections	18801	904
<I/σ(I)>	5.9	0.9
Completeness [%]	94.1	91.8
Redundancy	3.3	3.1
CC(1/2)	0.980	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.2M Ammonium Acetate, 20% PEG 3350