Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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CS-Rosetta Results Access

Results for submission NMR structure of the anticoccidial peptide PW2 in DPC micelles.

BMRB ID: 15267

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Graph for NMR structure of the anticoccidial peptide PW2 in DPC micelles

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_06456

RMSD against lowest energy structure for all residues

Structure Score
S_06456.pdb 1.2193
S_01173.pdb 1.1514
S_02251.pdb 1.1356
S_00757.pdb 1.3125
S_08407.pdb 1.9937
S_00376.pdb 1.1386
S_05824.pdb 1.1453
S_02353.pdb 1.1323
S_09351.pdb 1.1344
S_09169.pdb 1.7561
Averaged Ca-rmsd 1.312 +/- 0.307

RMSD against lowest energy structure for residues 1-12

Structure Score
S_06456.pdb 1.1581
S_01173.pdb 1.0861
S_02251.pdb 1.0341
S_00757.pdb 1.1688
S_08407.pdb 1.3902
S_00376.pdb 0.9762
S_05824.pdb 1.0015
S_02353.pdb 1.0566
S_09351.pdb 1.0048
S_09169.pdb 1.7464
Averaged Ca-rmsd 1.162 +/- 0.238

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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