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  Xtrapol8: automatic elucidation of low-occupancy intermediate-states in crystallographic studies

Zitter, E. D., Coquelle, N., Barends, T. R., & Colletier, J.-P. (2022). Xtrapol8: automatic elucidation of low-occupancy intermediate-states in crystallographic studies. bioRxiv, 475568, pp. 1-11. doi:10.1101/2022.01.09.475568.

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Zitter, Elke De, Author
Coquelle, Nicolas, Author
Barends, Thomas RM1, Author              
Colletier, Jacques-Philippe, Author
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1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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 Abstract: Unstable states studied in kinetic, time-resolved and ligand-based crystallography are often characterized by a low occupancy, hindering structure determination by conventional methods. To automatically extract such structures, we developed Xtrapol8, a program which (i) applies various flavors of Bayesian-statistics weighting to generate the most informative Fourier difference maps; (ii) determines the occupancy of the intermediate state; (iii) calculates various types of extrapolated structure factors, and (iv) refines the corresponding structures.

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Language(s): eng - English
 Dates: 2022-01-11
 Publication Status: Published online
 Pages: 11
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 Identifiers: DOI: 10.1101/2022.01.09.475568
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Title: bioRxiv
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Pages: - Volume / Issue: - Sequence Number: 475568 Start / End Page: 1 - 11 Identifier: -