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A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Results for submission Assignment of the 1H, 15N and 13C resonances and determination of the 3D- structure of In-Between-RING (IBR) domain of Parkin.

BMRB ID: 15074

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Graph for Assignment of the 1H, 15N and 13C resonances and determination of the 3D- structure of In-Between-RING (IBR) domain of Parkin

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_0023_236_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0023_236_0001.pdb 3.3386
S_0028_5_0001.pdb 4.6360
S_0017_220_0001.pdb 6.8459
S_0004_220_0001.pdb 3.5909
S_0019_73_0001.pdb 5.1838
S_0028_187_0001.pdb 4.1718
S_0001_60_0001.pdb 6.3417
S_0008_299_0001.pdb 5.9293
S_0011_263_0001.pdb 4.2974
S_0028_6_0001.pdb 3.7910
Averaged Ca-rmsd 4.813 +/- 1.214

RMSD against lowest energy structure for residues 10-11, 20-56

Structure Score
S_0023_236_0001.pdb 2.5446
S_0028_5_0001.pdb 2.6984
S_0017_220_0001.pdb 2.9246
S_0004_220_0001.pdb 2.4194
S_0019_73_0001.pdb 3.8459
S_0028_187_0001.pdb 3.0383
S_0001_60_0001.pdb 3.6124
S_0008_299_0001.pdb 2.7123
S_0011_263_0001.pdb 2.3575
S_0028_6_0001.pdb 1.9947
Averaged Ca-rmsd 2.815 +/- 0.567

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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