NMR paper Hexagonal ice in pure water and biological NMR samples.

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[NMR paper] Hexagonal ice in pure water and biological NMR samples.

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Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

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GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

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Promega- Proline

Secondary structure from chemical shifts:

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TALOS

MICS caps, β-turns

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Interactions from chemical shifts:

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12-29-2016, 09:23 PM

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Hexagonal ice in pure water and biological NMR samples.

Related Articles Hexagonal ice in pure water and biological NMR samples.

J Biomol NMR. 2016 Dec 27;:

Authors: Bauer T, Gath J, Hunkeler A, Ernst M, Böckmann A, Meier BH

Abstract
Ice, in addition to "liquid" water and protein, is an important component of protein samples for NMR spectroscopy at subfreezing temperatures but it has rarely been observed spectroscopically in this context. We characterize its spectroscopic behavior in the temperature range from 100 to 273*K, and find that it behaves like pure water ice. The interference of magic-angle spinning (MAS) as well as rf multiple-pulse sequences with Bjerrum-defect motion greatly influences the ice spectra.

PMID: 28028745 [PubMed - as supplied by publisher]

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