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Description
  • We have developed a novel and robust approach for automatic and unsupervised simultaneous nuclear Overhauser effect (NOE) assignment and structure determination within the CS-Rosetta framework. Starting from unassigned peak lists and chemical shift assignments, autoNOE-Rosetta determines NOE cross-peak assignments and generates structural models. The approach tolerates incomplete and raw NOE peak lists as well as incomplete or partially incorrect chemical shift assignments, and its performance has been tested on 50 protein targets ranging from 50 to 200 residues in size. We find a significantly improved performance compared to established programs, particularly for larger proteins and for NOE data obtained on perdeuterated protein samples. X-ray crystallographic structures allowed comparison of Rosetta and conventional, PDB-deposited, NMR models in 20 of 50 test cases.
  • We have developed a novel and robust approach for automatic and unsupervised simultaneous nuclear Overhauser effect (NOE) assignment and structure determination within the CS-Rosetta framework. Starting from unassigned peak lists and chemical shift assignments, autoNOE-Rosetta determines NOE cross-peak assignments and generates structural models. The approach tolerates incomplete and raw NOE peak lists as well as incomplete or partially incorrect chemical shift assignments, and its performance has been tested on 50 protein targets ranging from 50 to 200 residues in size. We find a significantly improved performance compared to established programs, particularly for larger proteins and for NOE data obtained on perdeuterated protein samples. X-ray crystallographic structures allowed comparison of Rosetta and conventional, PDB-deposited, NMR models in 20 of 50 test cases. (en)
Title
  • Robust and highly accurate automatic NOESY assignment and structure determination with Rosetta
  • Robust and highly accurate automatic NOESY assignment and structure determination with Rosetta (en)
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  • Robust and highly accurate automatic NOESY assignment and structure determination with Rosetta
  • Robust and highly accurate automatic NOESY assignment and structure determination with Rosetta (en)
skos:notation
  • RIV/00216224:14740/14:00077434!RIV15-MSM-14740___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I
http://linked.open...iv/cisloPeriodika
  • 3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Tripsianes, Konstantinos
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 42957
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14740/14:00077434
http://linked.open...riv/jazykVysledku
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  • Nuclear magnetic resonance; Automatic data analysis; Structure determination (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [7D50D978520E]
http://linked.open...i/riv/nazevZdroje
  • Journal of Biomolecular NMR
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
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http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 59
http://linked.open...iv/tvurceVysledku
  • Tripsianes, Konstantinos
  • Lange, Oliver F.
  • Porter, Justin
  • Zhang, Zaiyong
http://linked.open...ain/vavai/riv/wos
  • 000338316800001
issn
  • 0925-2738
number of pages
http://bibframe.org/vocab/doi
  • 10.1007/s10858-014-9832-4
http://localhost/t...ganizacniJednotka
  • 14740
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