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	Probable DNA double-strand break repair Rad50 ATPase	polymer	382	43077.1	1	UniProt (Q9X1X1) Pfam (PF13476) Pfam (PF13558) In PDB	Thermotoga maritima
2	B	Exonuclease, putative	polymer	379	43973.3	1	UniProt (Q9X1X0) Pfam (PF00149) In PDB	Thermotoga maritima
3	A	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	1	Chemie (ADP)
4	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	A, B	SULFATE ION	non-polymer		96.1	9	Chemie (SO4)
6	A	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
7	B	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
8		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.