7I14

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 from the F2X-Entry Screen in orthorhombic space group

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	3C-like proteinase nsp5	polymer	306	33825.5	2	UniProt (P0DTD1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2	3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase
2	C, E (A, B)	ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate	non-polymer		192.2	2	Chemie (T9S)
3	D, F (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
4	G, H (A, B)	water	water		18.0	56	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67651.1
Non-Polymers*	Number of molecules	4
	Total formula weight	540.7
All*	Total formula weight	68191.8

*Water molecules are not included.