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 structure of arenicin-1.

BMRB ID: 15359

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Graph for Solution structure of arenicin-1

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_09258

RMSD against lowest energy structure for all residues

Structure Score
S_09258.pdb 0.3280
S_05479.pdb 0.3276
S_08258.pdb 0.1574
S_02748.pdb 0.1584
S_07578.pdb 0.3086
S_03960.pdb 0.1544
S_00512.pdb 0.1403
S_09227.pdb 0.1411
S_01194.pdb 0.1358
S_07891.pdb 0.1352
Averaged Ca-rmsd 0.199 +/- 0.085

RMSD against lowest energy structure for residues 1-21

Structure Score
S_09258.pdb 0.3306
S_05479.pdb 0.3305
S_08258.pdb 0.1576
S_02748.pdb 0.1582
S_07578.pdb 0.3103
S_03960.pdb 0.1561
S_00512.pdb 0.1402
S_09227.pdb 0.1424
S_01194.pdb 0.1372
S_07891.pdb 0.1356
Averaged Ca-rmsd 0.200 +/- 0.086

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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