Anomalous diffraction in crystallographic phase evaluation

Hendrickson, Wayne A.

doi:10.1017/s0033583514000018

Cited by 99 publications

(131 citation statements)

References 256 publications

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“…The vast majority of anomalous substructure determinations use the Rossmann approximation (Rossmann, 1961;Hendrickson, 2014),…”

Section: Comparison With Methods Relying On the Estimation Of F Amentioning

confidence: 99%

“…Single-wavelength anomalous diffraction (SAD) phasing has become the predominant method to solve novel structures when a molecular-replacement approach is not possible or not sufficient (Hendrickson, 2014). Contributing to the rise of SAD as the experimental phasing method of choice have been enhanced methods for optimizing the selection and scaling of data from multiple crystals (Liu et al, 2012;Foadi et al, 2013;Akey et al, 2016;Terwilliger et al, 2016a,b), and effective methods for correcting for radiation damage (Borek et al, 2013).…”

Section: Introductionmentioning

confidence: 99%

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Maximum-likelihood determination of anomalous substructures

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McCoy

2018

Acta Cryst Sect D Struct Biol

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A fast Fourier transform (FFT) method is described for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by X-ray single-wavelength anomalous diffraction (SAD). This method is based on the maximum-likelihood SAD phasing function, which accounts for measurement errors and for correlations between the observed and calculated Bijvoet mates. Proof of principle is shown that this method can improve determination of the anomalously scattering substructure in challenging cases where the anomalous scattering from the substructure is weak but the substructure also constitutes a significant fraction of the real scattering. The method is deterministic and can be fast compared with existing multi-trial dual-space methods for SAD substructure determination.

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“…The vast majority of anomalous substructure determinations use the Rossmann approximation (Rossmann, 1961;Hendrickson, 2014),…”

Section: Comparison With Methods Relying On the Estimation Of F Amentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Maximum-likelihood determination of anomalous substructures

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McCoy

2018

Acta Cryst Sect D Struct Biol

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“…Once seen as technically daunting, MAD has become the experimental phasing method of choice, thanks to the worldwide growth of tunable synchrotron sources and the development of effective analytical software (Hendrickson 2014 The advent of more robust statistical procedures for X-ray data processing and refinement of atomic models has been no less important since they have helped to minimize the occurrence of errors (Kleywegt and Jones 1995) -a perennial concern for any technique that relies on indirect visualizationand even, on occasion, to root out scientific fraud (Borrell 2009). Perhaps the most remarkable computational innovation is the rise of automatic modelbuilding procedures (Badger 2003), which have reduced the hours crystallographers spend in front of molecular graphics screens trying to wrestle bonded atoms into tubes of electron density.…”

Section: Biological X-ray Crystallographymentioning

confidence: 99%

Structural Biology: A Century-long Journey into an Unseen World

Curry

2015

Interdisciplinary Science Reviews

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When the first atomic structures of salt crystals were determined by the Braggs in 1912-1913, the analytical power of X-ray crystallography was immediately evident. Within a few decades the technique was being applied to the more complex molecules of chemistry and biology and is rightly regarded as the foundation stone of structural biology, a field that emerged in the 1950s when X-ray diffraction analysis revealed the atomic architecture of DNA and protein molecules. Since then the toolbox of structural biology has been augmented by other physical techniques, including nuclear magnetic resonance spectroscopy, electron microscopy, and solution scattering of X-rays and neutrons. Together these have transformed our understanding of the molecular basis of life. Here I review the major and most recent developments in structural biology that have brought us to the threshold of a landscape of astonishing molecular complexity.

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“…In such cases, de novo structure determination by experimental phasing is required 6 . Of the 738 published unique membrane protein structures as of May 2018 (http://blanco.biomol.uci.edu/mpstruc/), 617 were solved by crystallography, of which 46% used experimental phasing with single-wavelength anomalous diffraction (SAD) the most popular de novo experimental phasing method (Supplementary Fig.…”

Section: Introductionmentioning

confidence: 99%

In situ serial crystallography for rapid de novo membrane protein structure determination

et al. 2018

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De novo membrane protein structure determination is often limited by the availability of large crystals and the difficulties in obtaining accurate diffraction data for experimental phasing. Here we present a method that combines in situ serial crystallography with de novo phasing for fast, efficient membrane protein structure determination. The method enables systematic diffraction screening and rapid data collection from hundreds of microcrystals in in meso crystallization wells without the need for direct crystal harvesting. The requisite data quality for experimental phasing is achieved by accumulating diffraction signals from isomorphous crystals identified post-data collection. The method works in all experimental phasing scenarios and is particularly attractive with fragile, weakly diffracting microcrystals. The automated serial data collection approach can be readily adopted at most microfocus macromolecular crystallography beamlines.

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Anomalous diffraction in crystallographic phase evaluation

Cited by 99 publications

References 256 publications

Maximum-likelihood determination of anomalous substructures

Maximum-likelihood determination of anomalous substructures

Structural Biology: A Century-long Journey into an Unseen World

In situ serial crystallography for rapid de novo membrane protein structure determination

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