Crystal Structure of a Mispaired Dodecamer, d(CGAGAATTC(O6Me)GCG)2, Containing a Carcinogenic O6-Methylguanine

Stephan L. Ginell; Jaroslav Vojtechovsky; Barbara Gaffney; Roger Jones; Helen M. Berman

doi:10.1021/bi00178a004

Crystal Structure of a Mispaired Dodecamer, d(CGAGAATTC(O⁶Me)GCG)₂, Containing a Carcinogenic O⁶-Methylguanine

Stephan L. Ginell, Jaroslav Vojtechovsky, Barbara Gaffney, Roger Jones, Helen M. Berman

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

The crystal structure of the synthetic deoxydodecamer d(CGAGAATTC(O⁶Me)GCG)₂ has been determined and refined to an R-factor of 16.9% with data up to 2.9-Å resolution. This sequence contains two mismatched base pairs between O⁶-methylguanine and adenine with the arrangement A(syn)·(O⁶- Me)G(anti) which differs from the geometry observed in solution by NMR. The intermolecular arrangement is equivalent to the other isomorphous deoxydodecamers. However, the weakening of some significant crystal packing contacts was observed and related to the effect of stacking between the mispaired adenine and the adjacent guanine in the sequence. The structure is highly hydrated, with a total of 49 solvent molecules located. The methyl group and the mismatched base-pair geometry locally disrupt the B-DNA-type solvent network with two solvent molecules found close to the N1 and N6 of the mispaired adenine.

Original language	English (US)
Pages (from-to)	3487-3493
Number of pages	7
Journal	Biochemistry
Volume	33
Issue number	12
DOIs	https://doi.org/10.1021/bi00178a004
State	Published - Mar 1 1994

All Science Journal Classification (ASJC) codes

Biochemistry

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title = "Crystal Structure of a Mispaired Dodecamer, d(CGAGAATTC(O6Me)GCG)2, Containing a Carcinogenic O6-Methylguanine",

abstract = "The crystal structure of the synthetic deoxydodecamer d(CGAGAATTC(O6Me)GCG)2 has been determined and refined to an R-factor of 16.9% with data up to 2.9-{\AA} resolution. This sequence contains two mismatched base pairs between O6-methylguanine and adenine with the arrangement A(syn)·(O6- Me)G(anti) which differs from the geometry observed in solution by NMR. The intermolecular arrangement is equivalent to the other isomorphous deoxydodecamers. However, the weakening of some significant crystal packing contacts was observed and related to the effect of stacking between the mispaired adenine and the adjacent guanine in the sequence. The structure is highly hydrated, with a total of 49 solvent molecules located. The methyl group and the mismatched base-pair geometry locally disrupt the B-DNA-type solvent network with two solvent molecules found close to the N1 and N6 of the mispaired adenine.",

author = "Ginell, {Stephan L.} and Jaroslav Vojtechovsky and Barbara Gaffney and Roger Jones and Berman, {Helen M.}",

year = "1994",

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T1 - Crystal Structure of a Mispaired Dodecamer, d(CGAGAATTC(O6Me)GCG)2, Containing a Carcinogenic O6-Methylguanine

AU - Ginell, Stephan L.

AU - Vojtechovsky, Jaroslav

AU - Gaffney, Barbara

AU - Jones, Roger

AU - Berman, Helen M.

PY - 1994/3/1

Y1 - 1994/3/1

N2 - The crystal structure of the synthetic deoxydodecamer d(CGAGAATTC(O6Me)GCG)2 has been determined and refined to an R-factor of 16.9% with data up to 2.9-Å resolution. This sequence contains two mismatched base pairs between O6-methylguanine and adenine with the arrangement A(syn)·(O6- Me)G(anti) which differs from the geometry observed in solution by NMR. The intermolecular arrangement is equivalent to the other isomorphous deoxydodecamers. However, the weakening of some significant crystal packing contacts was observed and related to the effect of stacking between the mispaired adenine and the adjacent guanine in the sequence. The structure is highly hydrated, with a total of 49 solvent molecules located. The methyl group and the mismatched base-pair geometry locally disrupt the B-DNA-type solvent network with two solvent molecules found close to the N1 and N6 of the mispaired adenine.

AB - The crystal structure of the synthetic deoxydodecamer d(CGAGAATTC(O6Me)GCG)2 has been determined and refined to an R-factor of 16.9% with data up to 2.9-Å resolution. This sequence contains two mismatched base pairs between O6-methylguanine and adenine with the arrangement A(syn)·(O6- Me)G(anti) which differs from the geometry observed in solution by NMR. The intermolecular arrangement is equivalent to the other isomorphous deoxydodecamers. However, the weakening of some significant crystal packing contacts was observed and related to the effect of stacking between the mispaired adenine and the adjacent guanine in the sequence. The structure is highly hydrated, with a total of 49 solvent molecules located. The methyl group and the mismatched base-pair geometry locally disrupt the B-DNA-type solvent network with two solvent molecules found close to the N1 and N6 of the mispaired adenine.

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JO - Biochemistry

JF - Biochemistry

IS - 12

ER -

Crystal Structure of a Mispaired Dodecamer, d(CGAGAATTC(O⁶Me)GCG)₂, Containing a Carcinogenic O⁶-Methylguanine

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