| <?xml version="1.0" encoding="UTF-8"?> |
| <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> |
| <pkgmetadata> |
| <herd>sci-chemistry</herd> |
| <maintainer> |
| <email>jlec@gentoo.org</email> |
| </maintainer> |
| <longdescription> |
| The use of paramagnetic NMR data for the refinement of structures of proteins |
| and protein complexes is widespread. However, the power of paramagnetism for |
| protein assignment has not yet been fully exploited. PARAssign is software that |
| uses pseudocontact shift data derived from several paramagnetic centers attached |
| to the protein to obtain amide and methyl assignments. The ability of PARAssign |
| to perform assignment when the positions of the paramagnetic centers are known |
| and unknown is demonstrated. PARAssign has been tested using synthetic data for |
| methyl assignment of a 47 kDa protein, and using both synthetic and experimental |
| data for amide assignment of a 14 kDa protein. The complex fitting space |
| involved in such an assignment procedure necessitates that good starting |
| conditions are found, both regarding placement and strength of paramagnetic |
| centers. These starting conditions are obtained through automated tensor |
| placement and user-defined tensor parameters. The results presented herein |
| demonstrate that PARAssign is able to successfully perform resonance assignment |
| in large systems with a high degree of reliability. This software provides a |
| method for obtaining the assignments of large systems, which may previously have |
| been unassignable, by using 2D NMR spectral data and a known protein structure. |
| </longdescription> |
| </pkgmetadata> |