Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

Van Benschoten, A.H.; Afonine, P.V.; Terwilliger, T.C.; Wall, M.E.; Jackson, C.J.; Sauter, N.K.; Adams, P.D.; Urzhumtsev, A.; Fraser, J.S.

doi:10.1107/S1399004715007415

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 3
Overview of phenix.diffuse. (a) The general form of Guinier's equation. The motion to be analyzed is captured in a series of `snapshots' defined by the the multi-model PDB file. (b) The general program flow. Each term in Guinier's equation is calculated separately from the structural ensembles and then combined to obtain the final map.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 71| Part 8| August 2015| Pages 1657-1667

https://doi.org/10.1107/S1399004715007415

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