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View article: Structure of a transient protein-folding intermediate by pressure-jump NMR spectroscopy
Structure of a transient protein-folding intermediate by pressure-jump NMR spectroscopy Open
Protein folding, as commonly portrayed, involves exploration of a rough, high-dimensional landscape, ending with a final descent into a low-energy folded state. During that journey, the protein may visit shallow basins corresponding to met…
View article: 3D-printed microcell for protein NMR at high ionic strengths and small sample volumes
3D-printed microcell for protein NMR at high ionic strengths and small sample volumes Open
Standard solution NMR measurements use 5 mm outer diameter (OD) sample tubes that require ca. 0.5 mL of solvent to minimize “end effects” on magnetic field homogeneity in the active volume of the sample. Shigemi cells reduce the solvent re…
View article: Unraveling structural transitions and kinetics along the fold-switching pathway of the RfaH C-terminal domain using exchange-based NMR
Unraveling structural transitions and kinetics along the fold-switching pathway of the RfaH C-terminal domain using exchange-based NMR Open
The bacterial transcriptional regulator RfaH comprises structurally and functionally distinct N- (NTD) and C- (CTD) terminal domains. The latter switches from a helical hairpin packed against the NTD to a five-stranded β-roll upon displace…
View article: 3D-printed microcell for protein NMR at high ionic strengths and small sample volumes
3D-printed microcell for protein NMR at high ionic strengths and small sample volumes Open
Standard solution NMR measurements use 5-mm outer diameter (OD) sample tubes that require ca 0.5 mL of solvent to minimize “end effects” on magnetic field homogeneity in the active volume of the sample. Shigemi cells reduce the solvent req…
View article: Transverse relaxation optimized spectroscopy of NH2 groups in glutamine and asparagine side chains of proteins
Transverse relaxation optimized spectroscopy of NH2 groups in glutamine and asparagine side chains of proteins Open
A transverse relaxation optimized spectroscopy (TROSY) approach is described for the optimal detection of NH 2 groups in asparagine and glutamine side chains of proteins. Specifically, we have developed NMR experiments for isolating the sl…
View article: Experimental NOE, Chemical Shift, and Proline Isomerization Data Provide Detailed Insights into Amelotin Oligomerization
Experimental NOE, Chemical Shift, and Proline Isomerization Data Provide Detailed Insights into Amelotin Oligomerization Open
Amelotin is an intrinsically disordered protein (IDP) rich in Pro residues and is involved in hydroxyapatite mineralization. It rapidly oligomerizes under physiological conditions of pH and pressure but reverts to its monomeric IDP state a…
View article: NMR Observation of Sulfhydryl Signals in SARS‐CoV‐2 Main Protease Aids Structural Studies
NMR Observation of Sulfhydryl Signals in SARS‐CoV‐2 Main Protease Aids Structural Studies Open
The 68‐kDa homodimeric 3C‐like protease of SARS‐CoV‐2, M pro (3CL pro /Nsp5), is a key antiviral drug target. NMR spectroscopy of this large system proved challenging and resonance assignments have remained incomplete. Here we present the …
View article: NUScon: a community-driven platform for quantitative evaluation of nonuniform sampling in NMR
NUScon: a community-driven platform for quantitative evaluation of nonuniform sampling in NMR Open
Although the concepts of nonuniform sampling (NUS) and non-Fourier spectral reconstruction in multidimensional NMR began to emerge 4 decades ago (Bodenhausen and Ernst, 1981; Barna and Laue, 1987), it is only relatively recently tha…
View article: Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution
Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution Open
The 68-kDa homodimeric 3C-like protease of SARS-CoV-2, Mpro (3CLpro/Nsp5), is a promising antiviral drug target. We evaluate the concordance of models generated by the newly introduced AlphaFold2 structure prediction program with residual …
View article: Comment on mr-2021-59
Comment on mr-2021-59 Open
Abstract. Although the concepts of nonuniform sampling (NUSâââââââ) and non-Fourier spectral reconstruction in multidimensional NMR began to emerge 4 decades ago (Bodenhausen and Ernst, 1981; Barna and Laue, 1987), it is on…
View article: Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution
Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution Open
1) ARTSY-HNCO and TATER TROSY-HNCO Bruker pulse programs, acquisition parameters, NMRPipe/SMILE processing scripts 2) Updated alphaFold2 implementation and instructions, structures generated by alphaFold2 without restrictions, with date li…
View article: Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution
Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution Open
1) ARTSY-HNCO and TATER TROSY-HNCO Bruker pulse programs, acquisition parameters, NMRPipe/SMILE processing scripts 2) Structures generated by alphaFold2 without restrictions, with date limit, and with sequence limit using modified codes
View article: Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution
Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution Open
ARTSY-HNCO and TATER TROSY-HNCO Bruker pulse programs, acquisition parameters, NMRPipe/SMILE processing scripts
View article: NUScon: A community-driven platform for quantitative evaluation of nonuniform sampling in NMR
NUScon: A community-driven platform for quantitative evaluation of nonuniform sampling in NMR Open
Although the concepts of non-uniform sampling (NUS) and non-Fourier spectral reconstruction in multidimensional NMR began to emerge four decades ago (Bodenhausen and Ernst, 1981; Barna and Laue, 1987), it is only relatively recently that N…
View article: Four-dimensional NOE-NOE spectroscopy of SARS-CoV-2 Main Protease to facilitate resonance assignment and structural analysis
Four-dimensional NOE-NOE spectroscopy of SARS-CoV-2 Main Protease to facilitate resonance assignment and structural analysis Open
Resonance assignment and structural studies of larger proteins by nuclear magnetic resonance (NMR) can be challenging when exchange broadening, multiple stable conformations, and 1H back-exchange of the fully deuterated chain pose problems…
View article: Comment on mr-2021-19
Comment on mr-2021-19 Open
Abstract. Resonance assignment and structural studies of larger proteins by nuclear magnetic resonance (NMR) can be challenging when exchange broadening, multiple stable conformations, and 1H back-exchange of the fully deuterated chain pos…
View article: Comment on mr-2021-19
Comment on mr-2021-19 Open
Abstract. Resonance assignment and structural studies of larger proteins by nuclear magnetic resonance (NMR) can be challenging when exchange broadening, multiple stable conformations, and 1H back-exchange of the fully deuterated chain pos…
View article: Comment on mr-2021-19
Comment on mr-2021-19 Open
Abstract. Resonance assignment and structural studies of larger proteins by nuclear magnetic resonance (NMR) can be challenging when exchange broadening, multiple stable conformations, and 1H back-exchange of the fully deuterated chain pos…
View article: Comment on mr-2021-19
Comment on mr-2021-19 Open
Abstract. Resonance assignment and structural studies of larger proteins by nuclear magnetic resonance (NMR) can be challenging when exchange broadening, multiple stable conformations, and 1H back-exchange of the fully deuterated chain pos…
View article: Four-dimensional NOE-NOE spectroscopy of SARS-CoV-2 Main Protease to facilitate resonance assignment and structural analysis
Four-dimensional NOE-NOE spectroscopy of SARS-CoV-2 Main Protease to facilitate resonance assignment and structural analysis Open
Resonance assignment and structural studies of larger proteins by NMR can be challenging when exchange broadening, multiple stable conformations, and back-exchanging the fully deuterated chain pose problems. These difficulties arise for th…
View article: Residual Dipolar Couplings for Resolving Cysteine Bridges in Disulfide-Rich Peptides
Residual Dipolar Couplings for Resolving Cysteine Bridges in Disulfide-Rich Peptides Open
Disulfide bridges in proteins are formed by the oxidation of pairs of cysteine residues. These cross-links play a critical role in stabilizing the 3D-structure of small disulfide rich polypeptides such as hormones and venom toxins. The arr…
View article: Remarkable Rigidity of the Single α-Helical Domain of Myosin-VI As Revealed by NMR Spectroscopy
Remarkable Rigidity of the Single α-Helical Domain of Myosin-VI As Revealed by NMR Spectroscopy Open
Although the α-helix has long been recognized as an all-important element of secondary structure, it generally requires stabilization by tertiary interactions with other parts of a protein's structure. Highly charged single α-helical (SAH)…