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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 Solution structure of the THAP domain from C. elegans C-terminal binding protein (CtBP).

BMRB ID: 15002

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Graph for Solution structure of the THAP domain from C. elegans C-terminal binding protein (CtBP)

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_0016_287_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0016_287_0001.pdb 5.6418
S_0028_317_0001.pdb 8.4626
S_0029_293_0001.pdb 6.8625
S_0008_27_0001.pdb 7.6874
S_0022_170_0001.pdb 7.0771
S_0008_305_0001.pdb 7.3676
S_0029_236_0001.pdb 8.2859
S_0029_148_0001.pdb 8.0520
S_0006_184_0001.pdb 8.5967
S_0003_222_0001.pdb 6.3218
Averaged Ca-rmsd 7.436 +/- 0.971

RMSD against lowest energy structure for residues 24-55

Structure Score
S_0016_287_0001.pdb 2.1074
S_0028_317_0001.pdb 4.7181
S_0029_293_0001.pdb 2.6866
S_0008_27_0001.pdb 2.6833
S_0022_170_0001.pdb 2.0525
S_0008_305_0001.pdb 2.7985
S_0029_236_0001.pdb 2.3568
S_0029_148_0001.pdb 3.1965
S_0006_184_0001.pdb 2.4381
S_0003_222_0001.pdb 2.2840
Averaged Ca-rmsd 2.732 +/- 0.778

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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