Diffuse X-Ray scattering from molecular crystals

Moss, David S.; Harris, Gillian W.; Wostrack, A.; Sansom, Clare

doi:10.1080/08893110310001643551

Cited by 8 publications

(5 citation statements)

References 227 publications

(236 reference statements)

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“…It followed from his paper that the diffuse scattering caused by rotational disorder looks completely different from that of translation disorder. If atomic displacements are correlated in a complex way, including rigid-body rotations, it is easier to rearrange (3) by incorporating all atomic displacements into the varying structure factors (Welberry, 1985;Moss et al, 2003),…”

Section: Theory Of Diffuse Scattering From Disordered Crystalsmentioning

confidence: 99%

“…When correlations exist between atom motions on length scales larger than the unit cell, sharp diffuse scattering of types (iii) and (iv) is observed. It is convenient to rewrite the second part of (7) in terms of correlation coefficients (Moss et al, 2003). In this paper, we are only concerned with diffuse scattering of type (ii).…”

Section: Theory Of Diffuse Scattering From Disordered Crystalsmentioning

confidence: 99%

“…Polikanov and Moore were able to reproduce this type of diffuse scattering using a model for acoustic displacement waves. By writing diffuse scattering in terms of structurefactor variances and structure-factor correlation coefficients between unit cells [which corresponds to our equation 7and diffuse scattering of type (iii)], Moss et al (2003) concluded that in soft molecular crystals the correlation coefficients fall off rapidly with q, the Brillouin zone vector, resulting in a broad acoustic peak at the Bragg positions. Such weak acoustic lattice vibrations must therefore be present in both CypA and lysozyme.…”

Section: Research Papersmentioning

confidence: 99%

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Rigid-body motion is the main source of diffuse scattering in protein crystallography

Klijn

Schreurs

Kroon-Batenburg

2019

IUCrJ

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The origin of diffuse X-ray scattering from protein crystals has been the subject of debate over the past three decades regarding whether it arises from correlated atomic motions within the molecule or from rigid-body disorder. Here, a supercell approach to modelling diffuse scattering is presented that uses ensembles of molecular models representing rigid-body motions as well as internal motions as obtained from ensemble refinement. This approach allows oversampling of Miller indices and comparison with equally oversampled diffuse data, thus allowing the maximum information to be extracted from experiments. It is found that most of the diffuse scattering comes from correlated motions within the unit cell, with only a minor contribution from longer-range correlated displacements. Rigid-body motions, and in particular rigid-body translations, make by far the most dominant contribution to the diffuse scattering, and internal motions give only a modest addition. This suggests that modelling biologically relevant protein dynamics from diffuse scattering may present an even larger challenge than was thought.

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Section: Theory Of Diffuse Scattering From Disordered Crystalsmentioning

confidence: 99%

Section: Theory Of Diffuse Scattering From Disordered Crystalsmentioning

confidence: 99%

Section: Research Papersmentioning

confidence: 99%

See 1 more Smart Citation

Rigid-body motion is the main source of diffuse scattering in protein crystallography

Klijn

Schreurs

Kroon-Batenburg

2019

IUCrJ

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“…Some more comprehensive theoretical treatment of diffuse scattering from displacive disorder (including TDS) can be found in Refs. [12][13][14][15].…”

Section: Diffuse Scattering From Displacive Disordermentioning

confidence: 99%

Diffuse scattering and local structure modeling in ferroelectrics

Paściak

Welberry²

2011

Zeitschrift für Kristallographie

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The excellent properties of modern ferroelectrics are the result of nanoscale local structure phenomena. Diffuse scattering, sensitive to the atomic correlations, is one of the few techniques that is able to provide detailed information on the local polar order. A review of diffuse scattering studies in ferroelectrics is given with special emphasis on those works where computer simulation techniques are used to analyse the experimental data. The examples comprise some well known materials, such as NaNO 2 or BaTiO 3 , but also modern ferroelectrics: lead-based relaxors, bismuth pyrochlores and BaTiO 3 related solid solutions.

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“…Studies of diffuse scattering have largely concentrated on alloys and ionic crystals, many of which show substitutional disorder with different chemical species occupying corresponding sites in different unit cells. In molecular crystals the molecules or parts of them often break translational symmetry by assuming different orientations in different unit cells [1][2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

Stacking disorder: the hexagonal polymorph of tris(bicyclo[2.1.1]hexeno)benzene and related examples

Bürgi¹,

Hostettler

Birkedal

et al. 2005

Zeitschrift Für Kristallographie - Crystalline Materials

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Abstract. X-ray diffractograms of tris(bicyclo[2.1.1]-hexeno)benzene, crystallized at the interface between a benzene solution and a layer of acetonitrile, show hexagonal symmetry and streaks of diffuse scattering along c*. The heavily faulted layer stacking is analyzed qualitatively and quantitatively in terms of a systematic protocol. This protocol requires partitioning the crystal structure into layers in such a way that pairs of adjacent layers may be stacked in different, but geometrically equivalent ways, which are dictated by the layer group symmetry. This approach is shown to provide a consistent alternative for analysis of a number of related cases provided the layers are defined on the basis of geometrical criteria rather than chemical intuition.

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Diffuse X-Ray scattering from molecular crystals

Abstract: In this review, we focus upon X-ray studies of diffuse scattering from molecular crystals and proteins, but reference is also made to other crystals of relevance to the discussion.

Cited by 8 publications

References 227 publications

Rigid-body motion is the main source of diffuse scattering in protein crystallography

Rigid-body motion is the main source of diffuse scattering in protein crystallography

Diffuse scattering and local structure modeling in ferroelectrics

Stacking disorder: the hexagonal polymorph of tris(bicyclo[2.1.1]hexeno)benzene and related examples

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