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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 Sequence-specific resonance assignments for OmpX in 8 M urea aqueous solution.

BMRB ID: 15201

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Graph for Sequence-specific resonance assignments for OmpX in 8 M urea aqueous solution

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_0013_76_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0013_76_0001.pdb 10.1533
S_0014_15_0001.pdb 12.8124
S_0004_398_0001.pdb 11.7624
S_0003_400_0001.pdb 13.3225
S_0001_372_0001.pdb 14.0650
S_0011_276_0001.pdb 11.8371
S_0005_159_0001.pdb 10.3589
S_0017_389_0001.pdb 14.8289
S_0006_103_0001.pdb 15.9875
S_0022_121_0001.pdb 14.4542
Averaged Ca-rmsd 12.958 +/- 1.932

RMSD against lowest energy structure for residues 37-41

Structure Score
S_0013_76_0001.pdb 3.5564
S_0014_15_0001.pdb 2.7492
S_0004_398_0001.pdb 2.6883
S_0003_400_0001.pdb 2.9142
S_0001_372_0001.pdb 3.0625
S_0011_276_0001.pdb 2.9343
S_0005_159_0001.pdb 3.1070
S_0017_389_0001.pdb 2.8048
S_0006_103_0001.pdb 3.1467
S_0022_121_0001.pdb 2.8900
Averaged Ca-rmsd 2.985 +/- 0.251

This entry was calculated with Rosetta version 3.5 and version 3.2 of the CS-Rosetta Toolbox.

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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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