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

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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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De Zitter, E., Coquelle, N., Oeser, P., Barends, T. R. M., & Colletier, J. P. (2022). Xtrapol8 enables automatic elucidation of low-occupancy intermediate-states in crystallographic studies. Communications Biology, 5(1). https://doi.org/10.1038/s42003-022-03575-7

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