¹H-detected magic-angle spinning (MAS) NMR experiments have revolutionized the NMR studies of biological and inorganic solids by providing unparalleled sensitivity and resolution. Despite these gains, homogeneous broadening, originating from the incomplete removal of homonuclear dipolar interactions under fast MAS, remains highly prevalent and limits the achievable resolution. In direct analogy to super-resolution microscopy methods, we show that resolution beyond that currently achievable by...
[NMR paper] ASAP: An automatic sequential assignment program for congested multidimensional solid state NMR spectra
ASAP: An automatic sequential assignment program for congested multidimensional solid state NMR spectra
Accurate signal assignments can be challenging for congested solid-state NMR (ssNMR) spectra. We describe an automatic sequential assignment program (ASAP) to partially overcome this challenge. ASAP takes three input files: the residue type assignments (RTAs) determined from the better-resolved NCACX spectrum, the full peak list of the NCOCX spectrum, and the protein sequence. It integrates our auto-residue type assignment strategy (ARTIST) with the Monte Carlo simulated annealing...
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[NMR paper] Boosting the resolution of multidimensional NMR spectra by complete removal of proton spin multiplicities
Boosting the resolution of multidimensional NMR spectra by complete removal of proton spin multiplicities
Over decades multidimensional NMR spectroscopy has become an indispensable tool for structure elucidation of natural products, peptides and medium sized to large proteins. Heteronuclear single quantum coherence (HSQC) spectroscopy is one of the work horses in that field often used to map structural connectivity between protons and carbons or other hetero nuclei. In overcrowded HSQC spectra, proton multiplet structures of cross peaks set a limit to the power of resolution and make a......
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11-04-2021 11:26 AM
[NMR paper] Line-Broadening in Low-Temperature Solid-State NMR Spectra of Fibrils.
Line-Broadening in Low-Temperature Solid-State NMR Spectra of Fibrils.
Line-Broadening in Low-Temperature Solid-State NMR Spectra of Fibrils.
J Biomol NMR. 2017 Feb 04;:
Authors: Bauer T, Dotta C, Balacescu L, Gath J, Hunkeler A, Böckmann A, Meier BH
Abstract
The temperature-dependent resonance-line broadening of HET-s(218-289) in its amyloid form is investigated in the range between 110*K and 280*K. Significant differences are observed between residues in the structured hydrophobic triangular core, which are broadened the least...
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02-06-2017 11:28 AM
Line-Broadening in Low-Temperature Solid-State NMR Spectra of Fibrils
Line-Broadening in Low-Temperature Solid-State NMR Spectra of Fibrils
Abstract
The temperature-dependent resonance-line broadening of HET-s(218â??289) in its amyloid form is investigated in the range between 110Â*K and 280Â*K. Significant differences are observed between residues in the structured hydrophobic triangular core, which are broadened the least and can be detected down to 100Â*K, and in the solvent-exposed parts, which are broadened the most and often disappear from the observed spectrum around 200Â*K. Below the freezing of the bulk water,...
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02-05-2017 05:45 AM
[NMR paper] Statistical removal of background signals from high-throughput (1)H NMR line-broadening ligand-affinity screens.
Statistical removal of background signals from high-throughput (1)H NMR line-broadening ligand-affinity screens.
Statistical removal of background signals from high-throughput (1)H NMR line-broadening ligand-affinity screens.
J Biomol NMR. 2015 Jul 9;
Authors: Worley B, Sisco NJ, Powers R
Abstract
NMR ligand-affinity screens are vital to drug discovery, are routinely used to screen fragment-based libraries, and used to verify chemical leads from high-throughput assays and virtual screens. NMR ligand-affinity screens are...
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07-12-2015 07:12 AM
Statistical removal of background signals from high-throughput 1 H NMR line-broadening ligand-affinity screens
Statistical removal of background signals from high-throughput 1 H NMR line-broadening ligand-affinity screens
Abstract
NMR ligand-affinity screens are vital to drug discovery, are routinely used to screen fragment-based libraries, and used to verify chemical leads from high-throughput assays and virtual screens. NMR ligand-affinity screens are also a highly informative first step towards identifying functional epitopes of unknown proteins, as well as elucidating the biochemical functions of proteinâ??ligand interaction at their binding interfaces....
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07-08-2015 11:11 PM
[NMR paper] Prospects for resonance assignments in multidimensional solid-state NMR spectra of un
Prospects for resonance assignments in multidimensional solid-state NMR spectra of uniformly labeled proteins.
Related Articles Prospects for resonance assignments in multidimensional solid-state NMR spectra of uniformly labeled proteins.
J Biomol NMR. 1996 Oct;8(3):239-51
Authors: Tycko R
The feasibility of assigning the backbone 15N and 13C NMR chemical shifts in multidimensional magic angle spinning NMR spectra of uniformly isotopically labeled proteins and peptides in unoriented solid samples is assessed by means of numerical simulations....
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08-22-2010 02:20 PM
Automated solvent artifact removal and base plane correction of multidimensional NMR
Abstract Strong solvent signals lead to a disappearance of weak protein signals close to the solvent resonance frequency and to base plane variations all over the spectrum. AUREMOL-SSA provides an automated approach for solvent artifact removal from multidimensional NMR protein spectra. Its core algorithm is based on singular spectrum analysis (SSA) in the time domain and is combined with an automated base plane correction in the frequency domain. The performance of the method has been tested on synthetic and experimental spectra including two-dimensional NOESY and TOCSY spectra and a...