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 NMR structure of Q8ZRJ2 from Salmonella typhimurium. Northeast Structural Genomics target StR65..

BMRB ID: 15089

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Graph for Solution NMR structure of Q8ZRJ2 from Salmonella typhimurium. Northeast Structural Genomics target StR65.

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_0018_275_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0018_275_0001.pdb 1.7893
S_0013_308_0001.pdb 1.8837
S_0004_230_0001.pdb 2.2306
S_0015_72_0001.pdb 1.8176
S_0008_190_0001.pdb 2.1953
S_0024_355_0001.pdb 2.0703
S_0024_76_0001.pdb 1.8307
S_0021_133_0001.pdb 8.7266
S_0012_358_0001.pdb 2.2090
S_0024_54_0001.pdb 8.4141
Averaged Ca-rmsd 3.317 +/- 2.775

RMSD against lowest energy structure for residues 1-21, 23-82, 84-89

Structure Score
S_0018_275_0001.pdb 1.4990
S_0013_308_0001.pdb 1.6378
S_0004_230_0001.pdb 1.9682
S_0015_72_0001.pdb 1.5963
S_0008_190_0001.pdb 1.8874
S_0024_355_0001.pdb 1.7992
S_0024_76_0001.pdb 1.5435
S_0021_133_0001.pdb 7.8407
S_0012_358_0001.pdb 1.9728
S_0024_54_0001.pdb 7.3215
Averaged Ca-rmsd 2.907 +/- 2.473

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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