title: KUJIRA, a package of integrated modules for systematic and interactive analysis of NMR data directed to high-throughput NMR structure studies.
abstract: The recent expansion of structural genomics has increased the demands for quick and accurate protein structure determination by NMR spectroscopy. The conventional strategy without an automated protocol can no longer satisfy the needs of high-throughput application to a large number of proteins, with each data set including many NMR spectra, chemical shifts, NOE assignments, and calculated structures. We have developed the new software KUJIRA, a package of integrated modules for the systematic and interactive analysis of NMR data, which is designed to reduce the tediousness of organizing and manipulating a large number of NMR data sets. In combination with CYANA, the program for automated NOE assignment and structure determination, we have established a robust and highly optimized strategy for comprehensive protein structure analysis. An application of KUJIRA in accordance with our new strategy was carried out by a non-expert in NMR structure analysis, demonstrating that the accurate assignment of the chemical shifts and a high-quality structure of a small protein can be completed in a few weeks. The high completeness of the chemical shift assignment and the NOE assignment achieved by the systematic analysis using KUJIRA and CYANA led, in practice, to increased reliability of the determined structure.
authors.affiliation: RIKEN Genomic Sciences Center, 1-7-22, Suehiro-cho, Tsurumi, Yokohama 230-0045, Japan.
authors.forename: Naohiro
authors.initials: N
authors.lastname: Kobayashi
authors.forename: Junji
authors.initials: J
authors.lastname: Iwahara
authors.forename: Seizo
authors.initials: S
authors.lastname: Koshiba
authors.forename: Tadashi
authors.initials: T
authors.lastname: Tomizawa
authors.forename: Naoya
authors.initials: N
authors.lastname: Tochio
authors.forename: Peter
authors.initials: P
authors.lastname: Güntert
authors.forename: Takanori
authors.initials: T
authors.lastname: Kigawa
authors.forename: Shigeyuki
authors.initials: S
authors.lastname: Yokoyama
mesh_terms: D019295:Computational Biology / Q000379:methods*; D019906:Nuclear Magnetic Resonance, Biomolecular; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results; D012984:Software; D012985:Software Design; D014584:User-Computer Interface
chemical_list: D011506:Proteins