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

Abstract : Abstract Unstable states studied in kinetic, time-resolved and ligand-based crystallography are often characterized by a low occupancy, which hinders structure determination by conventional methods. To automatically extract structural information pertaining to these states, 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 states by use of methods hitherto not available; (iii) calculates extrapolated structure factors using the various proposed formalisms while handling the issue of negative structure factor amplitudes, and (iv) refines the corresponding structures in real and reciprocal-space. The use of Xtrapol8 could accelerate data processing in kinetic and time-resolved crystallographic studies, and as well foster the identification of drug-targetable states in ligand-based crystallography.
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https://hal-cnrs.archives-ouvertes.fr/hal-03847426
Contributor : Jacques-Philippe Colletier Connect in order to contact the contributor
Submitted on : Thursday, November 24, 2022 - 11:06:03 AM
Last modification on : Friday, December 2, 2022 - 9:37:07 AM

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Elke de Zitter, Nicolas Coquelle, Paula Oeser, Thomas Barends, Jacques-Philippe Colletier. Xtrapol8 enables automatic elucidation of low-occupancy intermediate-states in crystallographic studies. Communications Biology, 2022, 5 (1), pp.640. ⟨10.1038/s42003-022-03575-7⟩. ⟨hal-03847426⟩

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