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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Results for submission Dynamics and Calcium-Dependent Actin Bundling by the two Carboxy Terminal Domains of Villin.

BMRB ID: 15097

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Graph for Dynamics and Calcium-Dependent Actin Bundling by the two Carboxy Terminal Domains of Villin

It appears this run did not converge (based on the residues marked non-flexible). While the best predicted structure is displayed, the lack of convergence means that this structure is unlikely to resemble the actual structure. Furthermore, it is not necessarily representative of the ensemble of structures formed.

Lowest energy structure: S_01387

RMSD against lowest energy structure for all residues

Structure Score
S_01387.pdb 11.1976
S_04808.pdb 14.3188
S_08068.pdb 12.5257
S_07141.pdb 13.3024
S_00557.pdb 12.7344
S_01443.pdb 13.7240
S_04179.pdb 13.2057
S_06937.pdb 11.0716
S_05784.pdb 12.5782
S_02074.pdb 12.6534
Averaged Ca-rmsd 12.731 +/- 1.013

RMSD against lowest energy structure for residues 27-32, 43-54, 81-82

Structure Score
S_01387.pdb 3.0086
S_04808.pdb 3.2373
S_08068.pdb 3.0721
S_07141.pdb 3.2151
S_00557.pdb 3.1119
S_01443.pdb 3.0431
S_04179.pdb 3.1895
S_06937.pdb 3.8519
S_05784.pdb 3.3216
S_02074.pdb 4.3826
Averaged Ca-rmsd 3.343 +/- 0.437

This entry was calculated with Rosetta version 3.5 and version 3.2 of the CS-Rosetta Toolbox.

The flexible tails of this protein were automatically trimmed by the server. This means that the results you see might not have the same residue sequence as the data you submitted.

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Citation information:

"Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples" Oliver F. Lange; Paolo Rossi; Nikolaos G. Sgourakis; Yifan Song; Hsiau-Wei Lee; James M. Aramini; Asli Ertekin; Rong Xiao; Thomas B. Acton; Gaetano T. Montelione; David Baker; Proceedings of the National Academy of Sciences 109(27) 10873-10878 (2012) doi: 10.1073/pnas.1203013109

"De novo structure generation using chemical shifts for proteins with high-sequence identity but different folds," Yang Shen; Philip N. Bryan; Yanan He; John Orban; David Baker; Ad Bax; Protein Science 19, 349-356 (2010) doi: 10.1002/pro.303

"De novo protein structure generation from incomplete chemical shift assignments," Yang Shen; Robert Vernon; David Baker; Ad Bax; J. Biomol. NMR 43, 63-78 (2009) doi: 10.1007/s10858-008-9288-5

"Consistent blind protein structure generation from NMR chemical shift data," Yang Shen; Oliver Lange; Frank Delaglio; Paolo Rossi; James M. Aramini; Gaohua Liu; Alexander Eletsky; Yibing Wu; Kiran K. Singarapu; Alexander Lemak; Alexandr Ignatchenko; Cheryl H. Arrowsmith; Thomas Szyperski; Gaetano T. Montelione; David Baker; Ad Bax; Proceedings of the National Academy of Sciences 105(12) 4685-4690 (2008) doi: 10.1073/pnas.0800256105

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