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A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Results for submission Backbone Chemical Shift Assignments of Cholera Toxin Enzymatic Domain (1-167).

BMRB ID: 15162

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Graph for Backbone Chemical Shift Assignments of Cholera Toxin Enzymatic Domain (1-167)

Lowest energy structure: S_0019_245_0001

RMSD against lowest energy structure for all residues

StructureScore
S_0019_245_0001.pdb9.2673
S_0012_421_0001.pdb12.3508
S_0006_343_0001.pdb12.9625
S_0004_444_0001.pdb14.0906
S_0019_274_0001.pdb11.4291
S_0004_375_0001.pdb12.2979
S_0019_256_0001.pdb11.7639
S_0010_491_0001.pdb11.7229
S_0002_482_0001.pdb11.6914
S_0007_285_0001.pdb10.5444
Averaged Ca-rmsd11.812 +/- 1.304

RMSD against lowest energy structure for residues 11-11, 13-21

StructureScore
S_0019_245_0001.pdb2.6322
S_0012_421_0001.pdb2.6328
S_0006_343_0001.pdb2.6684
S_0004_444_0001.pdb2.5530
S_0019_274_0001.pdb2.7110
S_0004_375_0001.pdb2.6139
S_0019_256_0001.pdb2.5871
S_0010_491_0001.pdb2.5927
S_0002_482_0001.pdb2.5820
S_0007_285_0001.pdb2.5131
Averaged Ca-rmsd2.609 +/- 0.057

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