Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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CS-Rosetta Results Access

Results for submission solution structure of ta0956.

BMRB ID: 15039

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Graph for solution structure of ta0956

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_00809

RMSD against lowest energy structure for all residues

Structure Score
S_00809.pdb 2.9500
S_02389.pdb 2.6866
S_03678.pdb 2.8886
S_01449.pdb 1.2940
S_04539.pdb 2.0168
S_08161.pdb 1.9746
S_05808.pdb 1.6217
S_03710.pdb 3.0098
S_03786.pdb 1.9002
S_04251.pdb 3.1208
Averaged Ca-rmsd 2.346 +/- 0.658

RMSD against lowest energy structure for residues 1-54, 57-110

Structure Score
S_00809.pdb 2.8226
S_02389.pdb 2.6405
S_03678.pdb 2.7345
S_01449.pdb 1.2482
S_04539.pdb 1.9986
S_08161.pdb 1.9086
S_05808.pdb 1.5841
S_03710.pdb 2.9363
S_03786.pdb 1.9064
S_04251.pdb 3.0354
Averaged Ca-rmsd 2.282 +/- 0.627

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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