Journal Article

PUBDB-2023-02143

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Inter-Bragg crystallographic phase retrieval from shape transforms, stacking faults and substitutional disorder

Chen, J. P. J. (Corresponding author) ; Pande, K.Extern* ; Donatelli, J. J.Extern*XFEL.EU* ; Martin, A. V.Extern* ; Ayyer, K.CFEL*MPG*XFEL.EU* ; Chapman, H. N.CFEL*XFEL.EU*DESY* ; Bean, R.XFEL.EU* ; Schmidt, K. E.Extern*XFEL.EU* ; Kirian, R.Extern*XFEL.EU*

2023
Elsevier Science Amsterdam

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Please use a persistent id in citations: doi:10.1016/j.ultramic.2023.113728

Abstract: One of the brilliant ideas of John Spence when he saw the first diffraction patterns from the Linac Coherent Light Source was that one could solve the crystallographic phase problem by utilising the intensities between Bragg peaks. Because these intensities are due to the Fourier transform of the shape of the crystal, the approach came to be known as “shape-transform phasing.”Shape-transform phasing was developed over the next ten years and formed the basis for many other interesting ideas and pursuits. Here we describe the current best implementation of the original idea using a lattice occupancy formalism and show that certain types of crystal defects can also be modelled via this approach, allowing the molecular structure to be recovered from the additional information offered by the inter-Bragg intensities from these crystal defects.

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Contributing Institute(s):

1. CFEL-Coherent X-Ray Imaging (FS-CFEL-1)
2. Computational Nanoscale Imaging (CFEL-CNI)

Research Program(s):

1. 633 - Life Sciences – Building Blocks of Life: Structure and Function (POF4-633) (POF4-633)
2. DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)

Experiment(s):

1. Measurement at external facility

Appears in the scientific report 2023

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Database coverage:
; BIOSIS Previews ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Web of Science Core Collection

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