Determining structures by performing comparisons between molecular replacement results for multiple different biomolecules
First Claim
1. A method for identifying a search model to use in molecular replacement for determining a structure of a target biomolecule from crystal data, the method comprising:
- employing first computer executable logic to perform multiple molecular replacement searches on crystal data of the target biomolecule where a group of structures of different biomolecules are used as search models for the multiple molecular replacement searches; and
employing second computer executable logic to compare the molecular replacement solutions produced by the first computer executable logic, the comparison producing data that predicts which biomolecule structures in the group have superior structural identity with the target biomolecule as compared to the other biomolecule structures in the group.
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Accused Products
Abstract
A method is provided for identifying a search model to use in molecular replacement for determining a structure of a target biomolecule, such as a protein, from X-ray diffraction data, the method comprising: employing computer executable logic to perform multiple molecular replacement searches on X-ray diffraction data of the target biomolecule where a group of different biomolecule structures are used as search models for the multiple molecular replacement searches; and employing computer executable logic to compare solutions from the multiple molecular replacement searches, the comparison producing data from which biomolecule structures can be identified as having superior structural identity with the target biomolecule as compared to the other biomolecule structures in the group.
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Citations
57 Claims
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1. A method for identifying a search model to use in molecular replacement for determining a structure of a target biomolecule from crystal data, the method comprising:
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employing first computer executable logic to perform multiple molecular replacement searches on crystal data of the target biomolecule where a group of structures of different biomolecules are used as search models for the multiple molecular replacement searches; and employing second computer executable logic to compare the molecular replacement solutions produced by the first computer executable logic, the comparison producing data that predicts which biomolecule structures in the group have superior structural identity with the target biomolecule as compared to the other biomolecule structures in the group. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51)
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52. A computer readable medium useful in association with a computer which includes a processor and a memory, the computer readable medium comprising:
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first logic for performing multiple molecular replacement searches on crystal data of a target biomolecule where a group of structures of different biomolecules are used as search models for the multiple molecular replacement searches; and second logic which takes results of the multiple molecular replacement searches performed by the first logic and compares solutions from the multiple molecular replacement searches, the comparison producing data that predicts which biomolecule structures from the group have superior structural identity with the target biomolecule as compared to the other biomolecule structures in the group.
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53. A method for identifying a search model to use in molecular replacement for determining a structure of a target biomolecule from crystal data, the method comprising:
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employing first computer executable logic to perform multiple molecular replacement searches on crystal data of the target biomolecule where a group of structures of different biomolecules are used as search models for the multiple molecular replacement searches; and employing second computer executable logic to predict based on the molecular replacement solutions produced by the first computer executable logic a biomolecule structure from the group whose use as a search model will produce a molecular replacement solution that is superior to the molecular replacement solutions produced by the other biomolecule structures in the group.
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54. A computer readable medium useful in association with a computer which includes a processor and a memory, the computer readable medium comprising:
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first logic for performing multiple molecular replacement searches on X-ray diffraction data of a target biomolecule where a group of structures of different biomolecules are used as search models for the multiple molecular replacement searches; and second logic which takes results of the multiple molecular replacement searches performed by the first logic and predicts which biomolecule structure from the group whose use as a search model will produce a molecular replacement solution that is superior to the molecular replacement solutions produced by the other biomolecule structures in the group.
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55. A method for determining a structure of a target biomolecule from crystal data, the method comprising:
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employing first computer executable logic to perform multiple molecular replacement searches on crystal data of the target biomolecule where a group of structures of different biomolecules are used as search models for the multiple molecular replacement searches; employing second computer executable logic to predict based on the molecular replacement solutions produced by the first computer executable logic a biomolecule structure from the group whose use as a search model will produce a molecular replacement solution that is superior to the molecular replacement solutions produced by the other biomolecule structures in the group; and employing computer executable logic to determine a structure for the target biomolecule employing the identified biomolecule structure.
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56. A computer readable medium useful in association with a computer which includes a processor and a memory, the computer readable medium comprising:
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first logic for performing multiple molecular replacement searches on crystal data of a target biomolecule where a group of structures of different biomolecules are used as search models for the multiple molecular replacement searches; second logic which takes results of the multiple molecular replacement searches performed by the first logic and predicts which biomolecule structure from the group whose use as a search model will produce a molecular replacement solution that is superior to the molecular replacement solutions produced by the other biomolecule structures in the group; and third logic for determining a structure for the target biomolecule employing the identified biomolecule structure.
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57. A method for identifying a search model to use in molecular replacement for determining a structure of a target biomolecule from crystal data, the method comprising:
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(a) employing first computer executable logic to perform multiple molecular replacement searches on crystal data of the target biomolecule using structures of different biomolecules as search models; (b) employing second computer executable logic to compare the molecular replacement solutions produced by the first computer executable logic in order to predict a biomolecule structure from among the structures with whom the multiple molecular replacement searches were performed whose use as a search model will produce a molecular replacement solution that is superior to the molecular replacement solutions of other biomolecule structures upon which the molecular replacement searches were performed; and (c) if none of the molecular replacement solutions are comparatively better, evaluating additional biomolecule structures by repeating steps (a) and (b) with the additional biomolecule structures until a biomolecule structure is identified which is predicted to produce a molecular replacement solution that is superior to the molecular replacement solutions of other biomolecule structures upon which the molecular replacement searches were performed.
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Specification