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| {{STRUCTURE_2q43| PDB=2q43 | SCENE= }} | | {{STRUCTURE_2q43| PDB=2q43 | SCENE= }} |
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| '''Ensemble refinement of the protein crystal structure of IAA-aminoacid hydrolase from Arabidopsis thaliana gene At5g56660'''
| | ===Ensemble refinement of the protein crystal structure of IAA-aminoacid hydrolase from Arabidopsis thaliana gene At5g56660=== |
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| ==Overview==
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| X-ray crystallography typically uses a single set of coordinates and B factors to describe macromolecular conformations. Refinement of multiple copies of the entire structure has been previously used in specific cases as an alternative means of representing structural flexibility. Here, we systematically validate this method by using simulated diffraction data, and we find that ensemble refinement produces better representations of the distributions of atomic positions in the simulated structures than single-conformer refinements. Comparison of principal components calculated from the refined ensembles and simulations shows that concerted motions are captured locally, but that correlations dissipate over long distances. Ensemble refinement is also used on 50 experimental structures of varying resolution and leads to decreases in R(free) values, implying that improvements in the representation of flexibility observed for the simulated structures may apply to real structures. These gains are essentially independent of resolution or data-to-parameter ratio, suggesting that even structures at moderate resolution can benefit from ensemble refinement.
| | The line below this paragraph, {{ABSTRACT_PUBMED_17850744}}, adds the Publication Abstract to the page |
| | (as it appears on PubMed at http://www.pubmed.gov), where 17850744 is the PubMed ID number. |
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| | {{ABSTRACT_PUBMED_17850744}} |
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| ==About this Structure== | | ==About this Structure== |
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| [[Category: Refinement methodology development]] | | [[Category: Refinement methodology development]] |
| [[Category: Structural genomic]] | | [[Category: Structural genomic]] |
| ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 14:18:06 2008'' | | |
| | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Jul 10 12:32:49 2008'' |