Complete resonance assignments of a 'donor strand complemented' AfaE-III: the
afimbrial adhesin from Diffusely Adherent E. coli

Complete resonance assignments of a 'donor-strand complemented' AfaE: the afimbrial adhesin from Diffusely Adherent E. coli.

MOTIVATION: In the light of several ongoing structural genomics projects, faster
and more reliable methods for structure calculation from NMR data are in great
demand. The major bottleneck in the determination of solution NMR structures is
the assignment of NOE peaks (nuclear Overhauser effect). Due to the high
complexity of the assignment problem, most NOEs cannot be directly converted
into unambiguous inter-proton distance restraints. RESULTS: We present version
1.2 of our program ARIA (Ambiguous Restraints for Iterative Assignment) for
automated assignment of NOE data and NMR structure calculation. We summarize
recent progress in correcting for spin diffusion with a relaxation matrix
approach, representing non-bonded interactions in the force field and refining
final structures in explicit solvent. We also discuss book-keeping, data
exchange with spectra assignment programs and deposition of the analysed
experimental data to the databases. AVAILABILITY: ARIA 1.2 is available from:
http://www.pasteur.fr/recherche/unites/Binfs/aria/. SUPPLEMENTARY INFORMATION:
XML DTDs (for chemical shifts and NOE crosspeaks), Python scripts for the
conversion of various NMR data formats and the results of example calculations
using data from the S. cerevisiae HRDC domain are available from:
http://www.pasteur.fr/recherche/unites/Binfs/aria/

J.P. Linge, M. Habeck, W. Rieping and M. Nilges (2003).
ARIA: automated NOE assignment and NMR structure calculation.
Bioinformatics 19, 315-316.

ARIA: automated NOE assignment and NMR structure calculation.

The molecule is preceded by a hexahistidine tag and a thrombin cleavage site.
The final 20 aa have been engineered onto the molecule.

Solution Structure Of The Engineered Protein Afae-Dsc

Semet Afae-3 Adhesin From Escherichia Coli

The Solution Structure Of The Invasive Tip Complex From Afa-Dr Fibrils

Structural Model For The Complex Between The Dr Adhesins And Carcinoembryonic Antigen (Cea)

ARIA-implemented distance geometry/simulated annealing