6PQK

Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/S59C/A67C/C82A

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, C)	Ribonuclease	polymer	128	14522.1	2	UniProt (P00648) Pfam (PF00545)	Bacillus amyloliquefaciens	Barnase,RNase Ba
2	C, D (B, D)	Barstar	polymer	90	10336.7	2	UniProt (P11540) Pfam (PF01337)	Bacillus amyloliquefaciens	Ribonuclease inhibitor
3	E, J, K, L (A, B, D)	PHOSPHATE ION	non-polymer		95.0	4	Chemie (PO4)
4	F, G, H, I (A, C)	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
5	M, N, O, P (A, C, B, D)	water	water		18.0	420	Chemie (HOH)

Sequence modifications

A, C: 1 - 110 (UniProt: P00648)

PDB	External Database	Details
Met -17	-	initiating methionine
Gly -16	-	expression tag
Ser -15	-	expression tag
Ser -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
Ser -7	-	expression tag
Gln -6	-	expression tag
Asp -5	-	expression tag
Pro -4	-	expression tag
Ile -3	-	expression tag
Glu -2	-	expression tag
Gly -1	-	expression tag
Arg 0	-	expression tag
Cys 43	Ala 90	engineered mutation
Cys 80	Ser 127	engineered mutation

B, D: 0 - 89 (UniProt: P11540)

PDB	External Database	Details
Ala 40	Cys 41	engineered mutation
Cys 59	Ser 60	engineered mutation
Cys 67	Ala 68	engineered mutation
Ala 82	Cys 83	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	49717.6
Non-Polymers*	Number of molecules	8
	Total formula weight	628.2
All*	Total formula weight	50345.8

*Water molecules are not included.