The quality and validation of structures from structural genomics

Methods Mol Biol. 2014:1091:297-314. doi: 10.1007/978-1-62703-691-7_21.

Abstract

Quality control of three-dimensional structures of macromolecules is a critical step to ensure the integrity of structural biology data, especially those produced by structural genomics centers. Whereas the Protein Data Bank (PDB) has proven to be a remarkable success overall, the inconsistent quality of structures reveals a lack of universal standards for structure/deposit validation. Here, we review the state-of-the-art methods used in macromolecular structure validation, focusing on validation of structures determined by X-ray crystallography. We describe some general protocols used in the rebuilding and re-refinement of problematic structural models. We also briefly discuss some frontier areas of structure validation, including refinement of protein-ligand complexes, automation of structure redetermination, and the use of NMR structures and computational models to solve X-ray crystal structures by molecular replacement.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, N.I.H., Intramural

MeSH terms

  • Data Mining
  • Databases, Protein
  • Ligands
  • Macromolecular Substances / chemistry
  • Models, Molecular
  • Nuclear Magnetic Resonance, Biomolecular
  • Protein Binding
  • Protein Conformation*
  • Proteins / chemistry*
  • Proteins / metabolism
  • Proteomics / methods*
  • Proteomics / standards*
  • Quality Control
  • Reproducibility of Results

Substances

  • Ligands
  • Macromolecular Substances
  • Proteins