Journal ArticleDOI
A new least-squares refinement technique based on the fast Fourier transform algorithm
TLDR
In this paper, a new atomic-parameters least-squares refinement method is presented, which makes use of the fast Fourier transform algorithm at all stages of the computation.Abstract:
A new atomic-parameters least-squares refinement method is presented which makes use of the fast Fourier transform algorithm at all stages of the computation. For large structures, the amount of computation is almost proportional to the size of the structure making it very attractive for large biological structures such as proteins. In addition the method has a radius of convergence of approximately 0.75 A making it applicable at a very early stage of the structure-determination process. The method has been tested on hypothetical as well as real structures. The method has been used to refine the structure of insulin at 1.5 A resolution, barium beauvuricin complex at 1.2 A resolution, and myoglobin at 2 A resolution. Details of the method and brief summaries of its applications are presented in the paper.read more
Citations
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Journal ArticleDOI
Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features
Wolfgang Kabsch,Chris Sander +1 more
TL;DR: A set of simple and physically motivated criteria for secondary structure, programmed as a pattern‐recognition process of hydrogen‐bonded and geometrical features extracted from x‐ray coordinates is developed.
Journal ArticleDOI
REFMAC5 for the refinement of macromolecular crystal structures
Garib N. Murshudov,Pavol Skubák,Andrey Lebedev,Navraj S. Pannu,Roberto A. Steiner,Robert A. Nicholls,Winn,Fei Long,Alexei A. Vagin +8 more
TL;DR: The general principles behind the macromolecular crystal structure refinement program REFMAC5 are described.
Journal ArticleDOI
Towards automated crystallographic structure refinement with phenix.refine
Pavel V. Afonine,Ralf W. Grosse-Kunstleve,Nathaniel Echols,Jeffrey J. Headd,Nigel W. Moriarty,Marat Mustyakimov,Thomas C. Terwilliger,Alexandre Urzhumtsev,Alexandre Urzhumtsev,Peter H. Zwart,Paul D. Adams,Paul D. Adams +11 more
TL;DR: This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods.
References
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Book
International tables for X-ray crystallography
Norman Fordyce McKerron Henry,Lonsdale, Kathleen, Dame,John S. Kasper,Caroline H. MacGillavry,Gerard D. Rieck,James A. Ibers,Walter C. Hamilton +6 more