From NMR data to structure deposition: The ExtendNMR software pipeline

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Title
From NMR data to structure deposition The
Extend-NMR software pipeline
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The Extend-NMR Pipeline
TopSpin, MDD, PRODECOMP

CcpNmr Analysis, Auremol
ARIA, ISD, HADDOCK
CING
CCPN Data Model
CcpNmr FormatConverter
Reference Data
AutoDep
NMRStar 3.1
Legacy Formats
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Data Modelling
Chain Code
Residue 3 letter code Seq number
Atom Name Element
Coordinate X Y Z
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CCPN Interface Schemes
Via format conversion (Example HADDOCK)
Application
Formatted File
Proprietary Memory
CCPN Project
In-memory conversion (Example ARIA2)
Custom conversion
Application
Proprietary Model
CCPN Data Model
CCPN Project
Direct API access (Example PRODECOMP)
Application
CCPN Project
CCPN Data Model CcpNmr Functions
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Extend-NMR
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Collaborations outside Extend-NMR

• Europe
• Hartmut Oschkinat
• Solid State in CcpNmr Analysis Available
  growing
• Marcus Zweckstetter
• MARS - Available soon
• PALES - Planned
• Martin Blackledge
• MECCANO - Available
• America
• Miguel Llinas
• CLOUDS, BACUS - Available
• Guy Montelione (with NESGC)
• RPF - Available
• AutoAssign/Structure, PDB Harvest - Planned

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Extend-NMR Dissemination plans

• Release of a DVD early next year
• Keystone Frontiers of NMR Meeting
• Publication in J. Biomol. NMR
• Presentations/workshops in European NMR Centres
  in the 1st half of 2009
• Please let us know if you would like to organise
  a meeting of NMR groups in your country/region