3THO

Crystal structure of Mre11:Rad50 in its ATP/ADP bound state

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Probable DNA double-strand break repair Rad50 ATPase	polymer	382	43077.1	1	UniProt (Q9X1X1) Pfam (PF13476) Pfam (PF13558)	Thermotoga maritima
2	B (B)	Exonuclease, putative	polymer	379	43973.3	1	UniProt (Q9X1X0) Pfam (PF00149) Pfam (PF22155) Pfam (PF22161)	Thermotoga maritima
3	C (A)	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	1	Chemie (ADP)
4	D (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	E, F, G, H, I... (A, B)	SULFATE ION	non-polymer		96.1	9	Chemie (SO4)
6	J (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
7	K, L (B)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
8	Q, R (A, B)	water	water		18.0	43	Chemie (HOH)

Sequence modifications

A: 1 - 190 (UniProt: Q9X1X1)

PDB	External Database	Details
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
His 0	-	expression tag

A: 686 - 852 (UniProt: Q9X1X1)

PDB	External Database	Details
Gly 678	-	linker
Gly 679	-	linker
Ala 680	-	linker
Gly 681	-	linker
Gly 682	-	linker
Ala 683	-	linker
Gly 684	-	linker
Gly 685	-	linker
Cys 804	Asp 804	engineered mutation
Cys 830	His 830	engineered mutation

B: 7 - 385 (UniProt: Q9X1X0)

PDB	External Database	Details
Met 7	Leu 7	conflict
Gln 94	His 94	engineered mutation
Ser 291	Phe 291	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	87050.4
Non-Polymers*	Number of molecules	14
	Total formula weight	1520.9
All*	Total formula weight	88571.3

*Water molecules are not included.