Determination of molecular envelopes from solvent contrast variation data

An algorithm is described for determining macromolecular envelopes from crystal diffraction amplitudes measured from a solvent contrast variation series. The method uses solvent contrast variation data that have been preprocessed to represent the structure‐factor amplitudes of the envelope. The ampl...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2009-07, Vol.65 (4), p.312-318
Main Authors: Lo, Victor, Kingston, Richard L., Millane, R. P.
Format: Article
Language:English
Subjects:
Algorithms
Bacterial Proteins - chemistry
Crystal structure
Crystallography
Crystallography, X-Ray - methods
Diffraction
Endopeptidases - chemistry
Galectins - chemistry
Humans
macromolecular crystallography
Models, Theoretical
molecular envelopes
Molecules
Proteins - chemistry
Pseudomonas aeruginosa - chemistry
solvent contrast variation
Solvents
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Description
Summary:An algorithm is described for determining macromolecular envelopes from crystal diffraction amplitudes measured from a solvent contrast variation series. The method uses solvent contrast variation data that have been preprocessed to represent the structure‐factor amplitudes of the envelope. The amplitudes are phased using an iterative projection algorithm that incorporates connectivity and compactness constraints on the envelope. The algorithm is tested by simulation on two protein envelopes and shown to be effective even in the absence of the very low resolution data, which are difficult to access experimentally.
ISSN:0108-7673
1600-5724
2053-2733
DOI:10.1107/S0108767309019047