An exponential modeling algorithm for protein structure completion by X-ray crystallography

An exponential modeling algorithm is developed for protein structure completion by X‐ray crystallography and tested on experimental data from a 59‐residue protein. An initial noisy difference Fourier map of missing residues of up to half of the protein is transformed by the algorithm into one that a...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2001-03, Vol.57 (2), p.163-175
Main Authors: Shneerson, V. L., Wild, D. L., Saldin, D. K.
Format: Article
Language:English
Subjects:
Algorithms
Analytical, structural and metabolic biochemistry
Biological and medical sciences
Condensed matter: structure, mechanical and thermal properties
Crystalline structure
Crystallography, X-Ray
Elapid Venoms - chemistry
Exact sciences and technology
Fourier Analysis
Fundamental and applied biological sciences. Psychology
General aspects, investigation methods
Models, Molecular
Molecular biophysics
Physics
protein
Protein Conformation
Proteins
Proteins - chemistry
Single-crystal and powder diffraction
Structure in molecular biology
Structure of solids and liquids
crystallography
X-ray diffraction and scattering
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Summary:An exponential modeling algorithm is developed for protein structure completion by X‐ray crystallography and tested on experimental data from a 59‐residue protein. An initial noisy difference Fourier map of missing residues of up to half of the protein is transformed by the algorithm into one that allows easy identification of the continuous tube of electron density associated with that polypeptide chain. The method incorporates the paradigm of phase hypothesis generation and cross validation within an automated scheme.
ISSN:0108-7673
1600-5724
DOI:10.1107/S010876730001432X