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Matthews coefficient probabilities: Improved estimates for unit cell contents of proteins, DNA, and protein–nucleic acid complex crystals
Author(s) -
Kantardjieff Katherine A.,
Rupp Bernhard
Publication year - 2003
Publication title -
protein science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.353
H-Index - 175
eISSN - 1469-896X
pISSN - 0961-8368
DOI - 10.1110/ps.0350503
Subject(s) - nucleic acid , protein data bank (rcsb pdb) , crystallography , protein data bank , macromolecule , chemistry , molecule , resolution (logic) , crystal structure , crystal (programming language) , dna , protein structure , stereochemistry , biochemistry , computer science , organic chemistry , artificial intelligence , programming language
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 15,641 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.