Crystallographic refinement by simulated annealing. Application to a 2.8 A resolution structure of aspartate aminotransferase.

@article{Brnger1988CrystallographicRB,
  title={Crystallographic refinement by simulated annealing. Application to a 2.8 A resolution structure of aspartate aminotransferase.},
  author={Axel T. Br{\"u}nger},
  journal={Journal of molecular biology},
  year={1988},
  volume={203 3},
  pages={803-16}
}
Crystallographic refinement by simulated annealing with molecular dynamics has been applied to a 2.8 A (1 A = 0.1 nm) resolution X-ray structure of aspartate aminotransferase. Comparison of the refined structure and a structure obtained by combined restrained least-squares refinement and manual re-fitting shows a similar R factor, stereochemistry, and mean difference from the isomorphous replacement phase centroids. Crystallographic refinement by simulated annealing accomplished structural… CONTINUE READING