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 proline-free mutant of SNase V8.

BMRB ID: 15232

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Graph for proline-free mutant of SNase V8

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_06512

RMSD against lowest energy structure for all residues

Structure Score
S_06512.pdb 6.2086
S_02619.pdb 4.9427
S_06169.pdb 9.7363
S_01153.pdb 7.0615
S_08884.pdb 6.5722
S_04329.pdb 6.2549
S_04345.pdb 9.5345
S_02063.pdb 9.1026
S_01214.pdb 9.0841
S_02097.pdb 6.1943
Averaged Ca-rmsd 7.469 +/- 1.723

RMSD against lowest energy structure for residues 7-40, 57-57, 60-80, 90-93, 98-100

Structure Score
S_06512.pdb 2.0914
S_02619.pdb 2.3262
S_06169.pdb 3.6265
S_01153.pdb 2.9825
S_08884.pdb 2.6085
S_04329.pdb 2.8154
S_04345.pdb 5.1953
S_02063.pdb 2.7611
S_01214.pdb 4.4607
S_02097.pdb 2.7324
Averaged Ca-rmsd 3.160 +/- 0.982

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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