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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 1H, 15N chemical shift backbone assignment of the E19K,D22K mutant of the protein CyaY.

BMRB ID: 15244

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Graph for 1H, 15N chemical shift backbone assignment of the E19K,D22K mutant of the protein CyaY

This run appears to have converged (based on the residues marked non-flexible). That means that the results may be a meaningful prediction of the real structure. Please validate the structure against your experimental data.

Lowest energy structure: S_0025_365_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0025_365_0001.pdb 1.4747
S_0017_38_0001.pdb 1.0312
S_0003_276_0001.pdb 1.6232
S_0017_314_0001.pdb 1.0610
S_0002_288_0001.pdb 1.0166
S_0005_170_0001.pdb 1.4377
S_0018_206_0001.pdb 1.0446
S_0003_24_0001.pdb 0.7664
S_0025_262_0001.pdb 1.3483
S_0015_31_0001.pdb 1.2640
Averaged Ca-rmsd 1.207 +/- 0.265

RMSD against lowest energy structure for residues 1-108

Structure Score
S_0025_365_0001.pdb 1.4541
S_0017_38_0001.pdb 0.9962
S_0003_276_0001.pdb 1.6273
S_0017_314_0001.pdb 1.0539
S_0002_288_0001.pdb 1.0074
S_0005_170_0001.pdb 1.4434
S_0018_206_0001.pdb 1.0488
S_0003_24_0001.pdb 0.7550
S_0025_262_0001.pdb 1.3437
S_0015_31_0001.pdb 1.2563
Averaged Ca-rmsd 1.199 +/- 0.269

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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