title: On the interpretation and use of <|E|2>(d*) profiles.
abstract: Profiles of squared normalized structure factors, <|E|(2)>(d*), have been computed for a large number of proteins and nucleic acids. These are interpreted in terms of their underlying structural features. It is also shown that the 'solvent dip' at around 6.3 A resolution is to a large extent a protein secondary-structure effect that is enhanced by the water structure. A hierarchical classification of protein structures based on their <|E|(2)>(d*) profiles is briefly outlined, together with the use of <|E|(2)>(d*) profiles as an improvement over Wilson absolute scale estimation and as a novel solvent-modelling method.
authors.affiliation: Global Phasing Ltd, Sheraton House, Castle Park, Cambridge CB3 0AX, England.
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Morris
authors.forename: Eric
authors.initials: E
authors.lastname: Blanc
authors.forename: Gérard
authors.initials: G
authors.lastname: Bricogne
mesh_terms: D016000:Cluster Analysis; D018360:Crystallography, X-Ray / Q000379:methods; D015233:Models, Statistical; D009696:Nucleic Acids / Q000737:chemistry*; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013223:Statistics as Topic / Q000379:methods*; D014867:Water / Q000737:chemistry
chemical_list: D009696:Nucleic Acids; D011506:Proteins; D012997:Solvents; D014867:Water