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bioRxiv · 10.1101/2022.01.09.475568

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

De Zitter, E.·Coquelle, N.·Barends, T. R. M.·Colletier, J.-P.
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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 states by use of hitherto unavailable methods; (iii) calculates various types of extrapolated structure factors while handling the issue of negative structure factor amplitudes, and (iv) refines the corresponding structures.

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De Zitter, E., Coquelle, N., Barends, T. R. M., Colletier, J.-P.. 2022-01-11. Xtrapol8: automatic elucidation of low-occupancy intermediate-states in crystallographic studies. https://doi.org/10.1101/2022.01.09.475568

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