1gip
From Proteopedia
| Line 1: | Line 1: | ||
[[Image:1gip.gif|left|200px]] | [[Image:1gip.gif|left|200px]] | ||
| - | + | <!-- | |
| - | + | The line below this paragraph, containing "STRUCTURE_1gip", creates the "Structure Box" on the page. | |
| - | + | You may change the PDB parameter (which sets the PDB file loaded into the applet) | |
| - | + | or the SCENE parameter (which sets the initial scene displayed when the page is loaded), | |
| - | | | + | or leave the SCENE parameter empty for the default display. |
| - | | | + | --> |
| - | + | {{STRUCTURE_1gip| PDB=1gip | SCENE= }} | |
| - | + | ||
| - | + | ||
| - | }} | + | |
'''THE NMR STRUCTURE OF DNA DODECAMER DETERMINED IN AQUEOUS DILUTE LIQUID CRYSTALLINE PHASE''' | '''THE NMR STRUCTURE OF DNA DODECAMER DETERMINED IN AQUEOUS DILUTE LIQUID CRYSTALLINE PHASE''' | ||
| Line 19: | Line 16: | ||
==About this Structure== | ==About this Structure== | ||
| - | + | Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1GIP OCA]. | |
==Reference== | ==Reference== | ||
Improving the accuracy of NMR structures of DNA by means of a database potential of mean force describing base-base positional interactions., Kuszewski J, Schwieters C, Clore GM, J Am Chem Soc. 2001 May 2;123(17):3903-18. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11457140 11457140] | Improving the accuracy of NMR structures of DNA by means of a database potential of mean force describing base-base positional interactions., Kuszewski J, Schwieters C, Clore GM, J Am Chem Soc. 2001 May 2;123(17):3903-18. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11457140 11457140] | ||
| - | [[Category: Protein complex]] | ||
[[Category: Clore, G M.]] | [[Category: Clore, G M.]] | ||
[[Category: Kuszewski, J.]] | [[Category: Kuszewski, J.]] | ||
| - | [[Category: | + | [[Category: B-dna]] |
| - | [[Category: | + | [[Category: Base-base orientational potential of mean force]] |
| - | [[Category: | + | [[Category: Database torsion angle potential of mean force]] |
| - | [[Category: | + | [[Category: Dipolar coupling]] |
| - | [[Category: | + | [[Category: Noe]] |
| - | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 17:37:20 2008'' | |
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | |
Revision as of 14:37, 2 May 2008
THE NMR STRUCTURE OF DNA DODECAMER DETERMINED IN AQUEOUS DILUTE LIQUID CRYSTALLINE PHASE
Overview
NMR structure determination of nucleic acids presents an intrinsically difficult problem since the density of short interproton distance contacts is relatively low and limited to adjacent base pairs. Although residual dipolar couplings provide orientational information that is clearly helpful, they do not provide translational information of either a short-range (with the exception of proton-proton dipolar couplings) or long-range nature. As a consequence, the description of the nonbonded contacts has a major impact on the structures of nucleic acids generated from NMR data. In this paper, we describe the derivation of a potential of mean force derived from all high-resolution (2 A or better) DNA crystal structures available in the Nucleic Acid Database (NDB) as of May 2000 that provides a statistical description, in simple geometric terms, of the relative positions of pairs of neighboring bases (both intra- and interstrand) in Cartesian space. The purpose of this pseudopotential, which we term a DELPHIC base-base positioning potential, is to bias sampling during simulated annealing refinement to physically reasonable regions of conformational space within the range of possibilities that are consistent with the experimental NMR restraints. We illustrate the application of the DELPHIC base-base positioning potential to the structure refinement of a DNA dodecamer, d(CGCGAATTCGCG)(2), for which NOE and dipolar coupling data have been measured in solution and for which crystal structures have been determined. We demonstrate by cross-validation against independent NMR observables (that is, both residual dipolar couplings and NOE-derived intereproton distance restraints) that the DELPHIC base-base positioning potential results in a significant increase in accuracy and obviates artifactual distortions in the structures arising from the limitations of conventional descriptions of the nonbonded contacts in terms of either Lennard-Jones van der Waals and electrostatic potentials or a simple van der Waals repulsion potential. We also demonstrate, using experimental NMR data for a complex of the male sex determining factor SRY with a duplex DNA 14mer, which includes a region of highly unusual and distorted DNA, that the DELPHIC base-base positioning potential does not in any way hinder unusual interactions and conformations from being satisfactorily sampled and reproduced. We expect that the methodology described in this paper for DNA can be equally applied to RNA, as well as side chain-side chain interactions in proteins and protein-protein complexes, and side chain-nucleic acid interactions in protein-nucleic acid complexes. Further, this approach should be useful not only for NMR structure determination but also for refinement of low-resolution (3-3.5 A) X-ray data.
About this Structure
Full crystallographic information is available from OCA.
Reference
Improving the accuracy of NMR structures of DNA by means of a database potential of mean force describing base-base positional interactions., Kuszewski J, Schwieters C, Clore GM, J Am Chem Soc. 2001 May 2;123(17):3903-18. PMID:11457140 Page seeded by OCA on Fri May 2 17:37:20 2008
