Slow conformational exchange and overall rocking motion in ubiquitin protein crystals

Kurauskas V, Izmailov SA, Rogacheva ON, Hessel A, Ayala I, Woodhouse J, Shilova A, Xue Y, Yuwen T, Coquelle N, Colletier J-P, Skrynnikov NR, Schanda P. 2017. Slow conformational exchange and overall rocking motion in ubiquitin protein crystals. Nature Communications. 8, 145.

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Journal Article | Published | English
Author
Kurauskas, Vilius; Izmailov, Sergei A.; Rogacheva, Olga N.; Hessel, Audrey; Ayala, Isabel; Woodhouse, Joyce; Shilova, Anastasya; Xue, Yi; Yuwen, Tairan; Coquelle, Nicolas; Colletier, Jacques-Philippe; Skrynnikov, Nikolai R.
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Abstract
Proteins perform their functions in solution but their structures are most frequently studied inside crystals. Here we probe how the crystal packing alters microsecond dynamics, using solid-state NMR measurements and multi-microsecond MD simulations of different crystal forms of ubiquitin. In particular, near-rotary-resonance relaxation dispersion (NERRD) experiments probe angular backbone motion, while Bloch–McConnell relaxation dispersion data report on fluctuations of the local electronic environment. These experiments and simulations reveal that the packing of the protein can significantly alter the thermodynamics and kinetics of local conformational exchange. Moreover, we report small-amplitude reorientational motion of protein molecules in the crystal lattice with an ~3–5° amplitude on a tens-of-microseconds time scale in one of the crystals, but not in others. An intriguing possibility arises that overall motion is to some extent coupled to local dynamics. Our study highlights the importance of considering the packing when analyzing dynamics of crystalline proteins.
Publishing Year
Date Published
2017-07-27
Journal Title
Nature Communications
Volume
8
Article Number
145
ISSN
IST-REx-ID

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Kurauskas V, Izmailov SA, Rogacheva ON, et al. Slow conformational exchange and overall rocking motion in ubiquitin protein crystals. Nature Communications. 2017;8. doi:10.1038/s41467-017-00165-8
Kurauskas, V., Izmailov, S. A., Rogacheva, O. N., Hessel, A., Ayala, I., Woodhouse, J., … Schanda, P. (2017). Slow conformational exchange and overall rocking motion in ubiquitin protein crystals. Nature Communications. Springer Nature. https://doi.org/10.1038/s41467-017-00165-8
Kurauskas, Vilius, Sergei A. Izmailov, Olga N. Rogacheva, Audrey Hessel, Isabel Ayala, Joyce Woodhouse, Anastasya Shilova, et al. “Slow Conformational Exchange and Overall Rocking Motion in Ubiquitin Protein Crystals.” Nature Communications. Springer Nature, 2017. https://doi.org/10.1038/s41467-017-00165-8.
V. Kurauskas et al., “Slow conformational exchange and overall rocking motion in ubiquitin protein crystals,” Nature Communications, vol. 8. Springer Nature, 2017.
Kurauskas V, Izmailov SA, Rogacheva ON, Hessel A, Ayala I, Woodhouse J, Shilova A, Xue Y, Yuwen T, Coquelle N, Colletier J-P, Skrynnikov NR, Schanda P. 2017. Slow conformational exchange and overall rocking motion in ubiquitin protein crystals. Nature Communications. 8, 145.
Kurauskas, Vilius, et al. “Slow Conformational Exchange and Overall Rocking Motion in Ubiquitin Protein Crystals.” Nature Communications, vol. 8, 145, Springer Nature, 2017, doi:10.1038/s41467-017-00165-8.

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