Patterson function direct methods for structure solution from powder data
نویسندگان
چکیده
منابع مشابه
Application of Patterson-function direct methods to materials characterization
The aim of this article is a general description of the so-called Patterson-function direct methods (PFDM), from their origin to their present state. It covers a 20-year period of methodological contributions to crystal structure solution, most of them published in Acta Crystallographica Section A. The common feature of these variants of direct methods is the introduction of the experimental in...
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The ab-initio crystal structure solution by powder diffraction data requires great efforts because of the collapse of the experimental information onto the one dimensional 2θ axis of the pattern. Different strategies will be described aiming at improving the process of extraction of the integrated intensities from the experimental pattern in order to make more straightforward the structure solu...
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A new direct-space method for ab initio solution of crystal structures from powder diffraction diagrams is presented. The approach consists of a combined global optimization (`Pareto optimization') of the difference between the calculated and the measured diffraction pattern and of the potential energy of the system. This concept has been tested successfully on a large variety of ionic and inte...
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Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more r...
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Conventional small-molecule methods of solving the phase problem from native data alone, without the use of heavy-atom derivatives, known fragment geometries or anomalous dispersion, have been tested on 0.9 A resolution data for two small proteins: rubredoxin, from Desulfovibrio vulgaris, and crambin. The presence of three disulfide bridges in crambin and an FeS(4) unit in rubredoxin enabled au...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s010876731107975x