4DDF

Computationally Designed Self-assembling Octahedral Cage protein, O333, Crystallized in space group P4

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (A, B, C, D, E...)	Propanediol utilization polyhedral body protein PduT	polymer	192	19964.1	12	UniProt (E7V033) Pfam (PF00936) UniProt (by SIFTS) (Q9XDM8)	Salmonella enterica
2	AA, CA, EA, GA, IA... (H, I, J, K, L...)	SULFATE ION	non-polymer		96.1	12	Chemie (SO4)
3	BA, DA, FA, HA, JA... (H, I, J, K, L...)	CHLORIDE ION	non-polymer		35.5	12	Chemie (CL)
4	KA, LA, MA, NA, OA (A, D, E, K, L)	water	water		18.0	6	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L: 1 - 184 (UniProt: E7V033)

PDB	External Database	Details
Ala 15	Lys 15	engineered mutation
Ser 38	Cys 38	engineered mutation
Leu 67	Met 67	engineered mutation
Ala 148	Asn 148	engineered mutation
Leu 149	Asn 149	engineered mutation
Ser 156	Glu 156	engineered mutation
Ala 160	Glu 160	engineered mutation
Tyr 161	Lys 161	engineered mutation
Ala 167	Arg 167	engineered mutation
Leu 169	Val 169	engineered mutation
Leu 185	-	expression tag
Glu 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag
His 189	-	expression tag
His 190	-	expression tag
His 191	-	expression tag
His 192	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	239569.0
Non-Polymers*	Number of molecules	24
	Total formula weight	1578.2
All*	Total formula weight	241147.2

*Water molecules are not included.