Straightforward and complete deposition of NMR data to the PDBe

Christopher J. Penkett, Glen van Ginkel, Sameer Velankar, Jawahar Swaminathan, Eldon L. Ulrich, Steve Mading, Tim J. Stevens, Rasmus H. Fogh, Aleksandras Gutmanas, Gerard J. Kleywegt, Kim Henrick, Wim F. Vranken
2010 Journal of Biomolecular NMR  
We present a suite of software for the complete and easy deposition of NMR data to the PDB and BMRB. This suite uses the CCPN framework and introduces a freely downloadable, graphical desktop application called CcpNmr Entry Completion Interface (ECI) for the secure editing of experimental information and associated datasets through the lifetime of an NMR project. CCPN projects can be created within the CcpNmr Analysis software or by importing existing NMR data files using the CcpNmr
more » ... ter. After further data entry and checking with the ECI, the project can then be rapidly deposited to the PDBe using AutoDep, or exported as a complete deposition NMR-STAR file. In full CCPN projects created with ECI, it is straightforward to select chemical shift lists, restraint data sets, structural ensembles and all relevant associated experimental collection details, which all are or will become mandatory when depositing to the PDB. Instructions and download information for the ECI are available from the PDBe web site at
doi:10.1007/s10858-010-9439-3 pmid:20680401 pmcid:PMC2950272 fatcat:dwh4dfnbavfvdgsnvgp3pemj34