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

Zitter, Elke De; Coquelle, Nicolas; Barends, Thomas RM; Colletier, Jacques-Philippe

doi:10.1038/s42003-022-03575-7

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons92083

Barends, Thomas RM
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

External Resource

https://www.biorxiv.org/content/10.1101/2022.01.09.475568v1
(Preprint)

https://www.nature.com/articles/s42003-022-03575-7
(Any fulltext)

https://www.nature.com/articles/s42003-022-03575-7.pdf
(Any fulltext)

https://static-content.springer.com/esm/art%3A10.1038%2Fs42003-022-03575-7/MediaObjects/42003_2022_3575_MOESM1_ESM.pdf
(Supplementary material)

https://static-content.springer.com/esm/art%3A10.1038%2Fs42003-022-03575-7/MediaObjects/42003_2022_3575_MOESM2_ESM.pdf
(Supplementary material)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Zitter, E. D., Coquelle, N., Barends, T. R., & Colletier, J.-P. (2022). Xtrapol8: automatic elucidation of low-occupancy intermediate-states in crystallographic studies. Communications Biology, 5: 640, pp. 1-11. doi:10.1038/s42003-022-03575-7.

Cite as: https://hdl.handle.net/21.11116/0000-0009-CA01-2

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.