4UPV

Low X-ray dose structure of a Ni-A Ni-Sox mixture of the D. fructosovorans NiFe-hydrogenase L122A mutant

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	NIFE-HYDROGENASE SMALL SUBUNIT	polymer	265	28418.4	2	UniProt (E1K248) Pfam (PF01058) Pfam (PF14720) UniProt (by SIFTS) (P18187) In PDB	DESULFOVIBRIO FRUCTOSOVORANS
2	Q, R	NIFE-HYDROGENASE LARGE SUBUNIT	polymer	563	61190.8	2	UniProt (E1K247) Pfam (PF00374) UniProt (by SIFTS) (P18188) In PDB	DESULFOVIBRIO FRUCTOSOVORANS
3	A, B	IRON/SULFUR CLUSTER	non-polymer		351.6	4	Chemie (SF4)
4	A, B	FE3-S4 CLUSTER	non-polymer		295.8	2	Chemie (F3S)
5	R, A, B, Q	GLYCEROL	non-polymer		92.1	14	Chemie (GOL)
6	B, R	GLYCINE	non-polymer		75.1	2	Chemie (GLY)
7	B	morpholine-4-sulfonic acid	non-polymer		167.2	1	Chemie (SOT)
8	B	HYDROSULFURIC ACID	non-polymer		34.1	1	Chemie (H2S)
9	R, Q	CARBONMONOXIDE-(DICYANO) IRON	non-polymer		135.9	2	Chemie (FCO)
10	R, Q	NICKEL (II) ION	non-polymer		58.7	2	Chemie (NI)
11	R, Q	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
12	Q	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
13		water	water		18.0	1732	Chemie (HOH)

Sequence modifications

Q, R: 2 - 549 (UniProt: E1K247)

PDB	External Database	Details
Ala -13	-	expression tag
Ser -12	-	expression tag
Trp -11	-	expression tag
Ser -10	-	expression tag
His -9	-	expression tag
Pro -8	-	expression tag
Gln -7	-	expression tag
Phe -6	-	expression tag
Glu -5	-	expression tag
Lys -4	-	expression tag
Gly -3	-	expression tag
Ala -2	-	expression tag
Ser -1	-	expression tag
Gly 0	-	expression tag
Ala 1	-	expression tag
Ala 122	Leu 122	engineered mutation
Css 543	Cys 543	microheterogeneity

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	179218.3
Non-Polymers*	Number of molecules	31
	Total formula weight	4112.1
All*	Total formula weight	183330.4

*Water molecules are not included.