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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 NMR solution structure of Bacillus subtilis YobA 21-120: Northeast Structural Genomics Consortium target SR547.

BMRB ID: 15288

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Graph for NMR solution structure of Bacillus subtilis YobA 21-120: Northeast Structural Genomics Consortium target SR547

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_0025_6_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0025_6_0001.pdb 4.5356
S_0015_123_0001.pdb 2.5285
S_0013_157_0001.pdb 2.4997
S_0009_105_0001.pdb 2.1569
S_0003_201_0001.pdb 1.5835
S_0004_63_0001.pdb 2.4628
S_0008_64_0001.pdb 2.7702
S_0017_218_0001.pdb 1.7130
S_0027_217_0001.pdb 2.0981
S_0015_114_0001.pdb 5.8216
Averaged Ca-rmsd 2.817 +/- 1.333

RMSD against lowest energy structure for residues 1-74, 77-87

Structure Score
S_0025_6_0001.pdb 4.4101
S_0015_123_0001.pdb 2.5332
S_0013_157_0001.pdb 2.3913
S_0009_105_0001.pdb 2.1446
S_0003_201_0001.pdb 1.5811
S_0004_63_0001.pdb 2.2672
S_0008_64_0001.pdb 2.8003
S_0017_218_0001.pdb 1.7230
S_0027_217_0001.pdb 2.0388
S_0015_114_0001.pdb 5.6430
Averaged Ca-rmsd 2.753 +/- 1.284

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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