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 computer executable logic to perform multiple molecular replacement searches on crystal 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 in the group 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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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 computer executable logic to perform multiple molecular replacement searches on crystal 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 in the group can be identified as having 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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logic for performing multiple molecular replacement searches on crystal data of a target biomolecule where a group of different biomolecule structures are used as search models for the multiple molecular replacement searches; and
logic for comparing solutions from the multiple molecular replacement searches, the comparison producing data from which biomolecule structures from the group 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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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 computer executable logic to perform multiple molecular replacement searches on crystal 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 identify a biomolecule structure from the group whose use as a search model produces 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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logic for performing multiple molecular replacement searches on X-ray diffraction data of a target biomolecule where a group of different biomolecule structures are used as search models for the multiple molecular replacement searches; and
logic for identifying a biomolecule structure from the group whose use as a search model produces 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 computer executable logic to perform multiple molecular replacement searches on crystal data of the target biomolecule where a group of different biomolecule structures are used as search models for the multiple molecular replacement searches;
employing computer executable logic to identify a biomolecule structure from the group whose use as a search model produces 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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logic for performing multiple molecular replacement searches on crystal data of a target biomolecule where a group of different biomolecule structures are used as search models for the multiple molecular replacement searches;
logic for identifying a biomolecule structure from the group whose use as a search model produces a molecular replacement solution that is superior to the molecular replacement solutions produced by the other biomolecule structures in the group; and
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 computer executable logic to perform multiple molecular replacement searches on crystal data of the target biomolecule using multiple different biomolecule structures as search models;
(b) employing computer executable logic to compare the resulting molecular replacement solutions in order to identify a biomolecule structure whose use as a search model produces 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 produces 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