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 Ubiquitin in 8 M Urea.

BMRB ID: 15047

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Graph for Ubiquitin in 8 M Urea

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_04403

RMSD against lowest energy structure for all residues

Structure Score
S_04403.pdb 7.2175
S_06999.pdb 8.8839
S_06488.pdb 5.5436
S_07711.pdb 9.0017
S_05016.pdb 6.9678
S_01863.pdb 6.3042
S_05072.pdb 7.8536
S_07422.pdb 8.0705
S_09224.pdb 8.0729
S_07902.pdb 7.6918
Averaged Ca-rmsd 7.561 +/- 1.084

RMSD against lowest energy structure for residues 4-5, 13-14, 36-74

Structure Score
S_04403.pdb 2.3039
S_06999.pdb 4.0155
S_06488.pdb 2.4479
S_07711.pdb 2.7462
S_05016.pdb 2.1252
S_01863.pdb 2.9688
S_05072.pdb 3.3879
S_07422.pdb 2.8443
S_09224.pdb 3.7641
S_07902.pdb 2.3327
Averaged Ca-rmsd 2.894 +/- 0.645

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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