Modelling prior distributions of atoms for macromolecular refinement and completion.
Until modelling is complete, macromolecular structures are refined in the absence of a model for some of the atoms in the crystal. Techniques for defining positional probability distributions of atoms, and using them to model the missing part of a macromolecular crystal structure and the bulk solven...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2000
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| _version_ | 1797073704840069120 |
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| author | Roversi, P Blanc, E Vonrhein, C Evans, G Bricogne, G |
| author_facet | Roversi, P Blanc, E Vonrhein, C Evans, G Bricogne, G |
| author_sort | Roversi, P |
| collection | OXFORD |
| description | Until modelling is complete, macromolecular structures are refined in the absence of a model for some of the atoms in the crystal. Techniques for defining positional probability distributions of atoms, and using them to model the missing part of a macromolecular crystal structure and the bulk solvent, are described. The starting information may consist of either a tentative structural model for the missing atoms or an electron-density map. During structure completion and refinement, the use of probability distributions enables the retention of low-resolution phase information while avoiding premature commitment to uncertain higher resolution features. Homographic exponential modelling is proposed as a flexible, compact and robust parametrization that proves to be superior to a traditional Fourier expansion in approximating a model protein envelope. The homographic exponential model also has potential applications to ab initio phasing of Fourier amplitudes associated with macromolecular envelopes. |
| first_indexed | 2024-03-06T23:25:54Z |
| format | Journal article |
| id | oxford-uuid:6a5a12c1-8b4b-42f5-b396-5f3ddab8fdc3 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:25:54Z |
| publishDate | 2000 |
| record_format | dspace |
| spelling | oxford-uuid:6a5a12c1-8b4b-42f5-b396-5f3ddab8fdc32022-03-26T18:56:55ZModelling prior distributions of atoms for macromolecular refinement and completion.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6a5a12c1-8b4b-42f5-b396-5f3ddab8fdc3EnglishSymplectic Elements at Oxford2000Roversi, PBlanc, EVonrhein, CEvans, GBricogne, GUntil modelling is complete, macromolecular structures are refined in the absence of a model for some of the atoms in the crystal. Techniques for defining positional probability distributions of atoms, and using them to model the missing part of a macromolecular crystal structure and the bulk solvent, are described. The starting information may consist of either a tentative structural model for the missing atoms or an electron-density map. During structure completion and refinement, the use of probability distributions enables the retention of low-resolution phase information while avoiding premature commitment to uncertain higher resolution features. Homographic exponential modelling is proposed as a flexible, compact and robust parametrization that proves to be superior to a traditional Fourier expansion in approximating a model protein envelope. The homographic exponential model also has potential applications to ab initio phasing of Fourier amplitudes associated with macromolecular envelopes. |
| spellingShingle | Roversi, P Blanc, E Vonrhein, C Evans, G Bricogne, G Modelling prior distributions of atoms for macromolecular refinement and completion. |
| title | Modelling prior distributions of atoms for macromolecular refinement and completion. |
| title_full | Modelling prior distributions of atoms for macromolecular refinement and completion. |
| title_fullStr | Modelling prior distributions of atoms for macromolecular refinement and completion. |
| title_full_unstemmed | Modelling prior distributions of atoms for macromolecular refinement and completion. |
| title_short | Modelling prior distributions of atoms for macromolecular refinement and completion. |
| title_sort | modelling prior distributions of atoms for macromolecular refinement and completion |
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