Messages from ultrahigh resolution crystal structures |
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Authors: | Sonia Longhi Mirjam Czjzek Christian Cambillau |
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Institution: | Laboratoire d'Architecture et Fonction de Macromolécules Biologiques (AFMB), CNRS-UPR9039, IBSM, 31 Chemin Joseph-Aiguier, 13402 Marseille cedex 20, France |
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Abstract: | The ever growing availability of macromolecular crystal structures determined at atomic resolution has now reached a critical size, making it possible to obtain statistically unbiased data on both protein stereochemistry and the validity of the parameters used in their refinement. Besides the determination of the precise geometry of proteins and their active sites, high resolution structures have made it possible to check the application of normal mode calculations, to calculate charge density distributions and to analyze hydration shells around protein molecules. Even if only a few structures involve protein complexes, either with ligands or prosthetic groups, the information obtained in these cases is of great interest for obtaining the physical parameters of these interactions. |
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Keywords: | Abbreviations: BPTI bovine pancreatic trypsin inhibitor FAD flavin adenine dinucleotide FMN flavin mononucleotide MD molecular dynamics NAD nicotinamide adenine dinucleotide PDB Protein Data Bank |
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