Computing distance distributions from dipolar evolution data with overtones: RIDME spectroscopy with Gd(iii)-based spin labels
Literature Information
Katharina Keller, Valerie Mertens, Mian Qi, Anna I. Nalepa, Adelheid Godt, Anton Savitsky, Gunnar Jeschke, Maxim Yulikov
Extraction of distance distributions between high-spin paramagnetic centers from relaxation induced dipolar modulation enhancement (RIDME) data is affected by the presence of overtones of dipolar frequencies. As previously proposed, we account for these overtones by using a modified kernel function in Tikhonov regularization analysis. This paper analyzes the performance of such an approach on a series of model compounds with the Gd(III)–PyMTA complex serving as paramagnetic high-spin label. We describe the calibration of the overtone coefficients for the RIDME kernel, demonstrate the accuracy of distance distributions obtained with this approach, and show that for our series of Gd-rulers RIDME technique provides more accurate distance distributions than Gd(III)–Gd(III) double electron–electron resonance (DEER). The analysis of RIDME data including harmonic overtones can be performed using the MATLAB-based program OvertoneAnalysis, which is available as open-source software from the web page of ETH Zurich. This approach opens a perspective for the routine use of the RIDME technique with high-spin labels in structural biology and structural studies of other soft matter.
Recommended Journals

Journal of Natural Medicines

Chemical Communications

Current Opinion in Solid State & Materials Science

New Journal of Chemistry

Journal of Peptide Science

Russian Journal of Coordination Chemistry

Chemistry Education Research and Practice

Russian Chemical Bulletin

Saudi Pharmaceutical Journal

Current Opinion in Colloid & Interface Science
Related Literature
The development of novel organically modified sol-gel media for use with ATR/FTIR sensing
K. Flavin, J. Mullowney, B. Murphy, E. Owens, P. Kirwan, K. Murphy, H. Hughes, P. McLoughlin
DOI: 10.1039/B612402J
Small molecules and conjugates as theranostic agents
Sumon Pratihar, Krithi K. Bhagavath, Thimmaiah Govindaraju
DOI: 10.1039/D3CB00073G
An electronic DNA microarray technique for detection and differentiation of viable Campylobacter species
Hai Zhang, Zhilong Gong, Odell Pui, Yanming Liu, Xing-Fang Li
DOI: 10.1039/B603315F
Molecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNA
Soraya Learte-Aymamí, José L. Mascareñas
DOI: 10.1039/D3CB00053B
Data handling of complex GC–MS chromatograms: characterization of n-alkane distribution as chemical marker in organic input source identification
Maria Chiara Pietrogrande, Mattia Mercuriali, Luisa Pasti, Francesco Dondi
DOI: 10.1039/B815317E
Dual-action gallium-flavonoid compounds for combating Pseudomonas aeruginosa infection
Bingjie Han, Yu Guo, Richard Y T Kao, Hongyan Li, Hongzhe Sun, Wei Xia
DOI: 10.1039/D3CB00033H
Aptamer-based analysis of angiogenin by fluorescence anisotropy
Wei Li, Kemin Wang, Weihong Tan, Changbei Ma, Xiaohai Yang
DOI: 10.1039/B614138B
Multidimensional HRMASNMR: a platform for in vivo studies using intact bacterial cells
DOI: 10.1039/B605110C
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




