BMRB

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 DiNI.

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Graph for DiNI

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_01160

RMSD against lowest energy structure for all residues

Structure Score
S_01160.pdb 2.6050
S_00753.pdb 2.8171
S_01940.pdb 2.6548
S_02639.pdb 1.7498
S_00158.pdb 2.4753
S_02118.pdb 2.1801
S_00935.pdb 1.7209
S_02192.pdb 2.3093
S_00758.pdb 2.2958
S_01390.pdb 2.0914
Averaged Ca-rmsd 2.290 +/- 0.367

RMSD against lowest energy structure for residues 1-79

Structure Score
S_01160.pdb 2.5145
S_00753.pdb 2.5913
S_01940.pdb 2.5181
S_02639.pdb 1.5418
S_00158.pdb 1.8127
S_02118.pdb 1.9803
S_00935.pdb 1.6226
S_02192.pdb 1.7594
S_00758.pdb 1.7484
S_01390.pdb 1.9883
Averaged Ca-rmsd 2.008 +/- 0.393

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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