Matthews coefficient probabilities: Improved estimates for unit cell contents of proteins, DNA, and protein–nucleic acid complex crystals
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Abstract
Estimating the number of molecules in the crystallographic asymmetric unit is one of the first steps in a macromolecular structure determination. Based on a survey of 15641 crystallographic Protein Data Bank (PDB) entries the distribution of V(M), the crystal volume per unit of protein molecular weight, known as Matthews coefficient, has been reanalyzed. The range of values and frequencies has changed in the 30 years since Matthews first analysis of protein crystal solvent content. In the statistical analysis, complexes of proteins and nucleic acids have been treated as a separate group. In addition, the V(M) distribution for nucleic acid crystals has been examined for the first time. Observing that resolution is a significant discriminator of V(M), an improved estimator for the probabilities of the number of molecules in the crystallographic asymmetric unit has been implemented, using resolution as additional information.
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The record
- Venue
- Protein Science
- Topic
- Enzyme Structure and Function
- Field
- Materials Science
- Canadian institutions
- —
- Funders
- National Institute of General Medical SciencesNational Institutes of HealthLawrence Livermore National LaboratoryTechnische Universität MünchenUniversity of AlbertaWelch FoundationProgram for Education and Research in Biotechnology, California State UniversityUniversity of OregonW. M. Keck FoundationU.S. Department of Energy
- Keywords
- Nucleic acidProtein Data Bank (RCSB PDB)CrystallographyProtein Data BankMacromoleculeChemistryMoleculeResolution (logic)Crystal structureCrystal (programming language)DNAProtein structureStereochemistryBiochemistryComputer scienceOrganic chemistry
- Has abstract in OpenAlex
- yes