Published in
International Union of Crystallography, Acta Crystallographica Section D: Biological Crystallography, 8(71), p. 1657-1667
DOI: 10.1107/s1399004715007415
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Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles
Journal article published in 2015 by
Andrew H. Van Benschoten,
Pavel V. Afonine,
Thomas C. Terwilliger 
,
Michael E. Wall ,
Colin J. Jackson,
Nicholas K. Sauter,
Paul D. Adams,
Alexandre Urzhumtsev,
James S. Fraser
,
Michael E. Wall ,
Colin J. Jackson,
Nicholas K. Sauter,
Paul D. Adams,
Alexandre Urzhumtsev,
James S. Fraser
This paper is made freely available by the publisher.
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Abstract
A method of simulating X-ray diffuse scattering from multi-model PDB files is presented. Despite similar agreement with Bragg data, different translation–libration–screw refinement strategies produce unique diffuse intensity patterns.