9B01

Catalytic mutant C357A nnhA in CHES buffer

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	2-nitroimidazole nitrohydrolase	polymer	386	43100.4	1	UniProt (F4ZCI3) Pfam (PF02274)	Mycobacterium sp. JS330	2NI nitrohydrolase
2	B (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
3	C, D (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
4	E, F (A)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	G (A)	FORMIC ACID	non-polymer		46.0	1	Chemie (FMT)
6	H (A)	water	water		18.0	414	Chemie (HOH)

Sequence modifications

A: 1 - 379 (UniProt: F4ZCI3)

PDB	External Database	Details
Met -6	-	initiating methionine
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Ile 2	Thr 2	engineered mutation
Asp 14	Gly 14	engineered mutation
Arg 73	Lys 73	engineered mutation
Ala 357	Cys 357	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	43100.4
Non-Polymers*	Number of molecules	6
	Total formula weight	264.1
All*	Total formula weight	43364.5

*Water molecules are not included.