0000000000921698

AUTHOR

Binchen Mao

showing 2 related works from this author

Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to Corresponding X-ray Crystal Structures

2014

We have found that refinement of protein NMR structures using Rosetta with experimental NMR restraints yields more accurate protein NMR structures than those that have been deposited in the PDB using standard refinement protocols. Using 40 pairs of NMR and X-ray crystal structures determined by the Northeast Structural Genomics Consortium, for proteins ranging in size from 5-22 kDa, restrained Rosetta refined structures fit better to the raw experimental data, are in better agreement with their X-ray counterparts, and have better phasing power compared to conventionally determined NMR structures. For 37 proteins for which NMR ensembles were available and which had similar structures in solu…

Models MolecularChemistryProtein ConformationProtein Data Bank (RCSB PDB)X-rayProteinsGeneral ChemistryNuclear magnetic resonance crystallographyCrystal structureCrystallography X-RayBiochemistryCatalysisArticleStructural genomicsCrystalCrystallographyColloid and Surface ChemistryMolecular replacementComputer SimulationNuclear Magnetic Resonance BiomolecularSoftwareJournal of the American Chemical Society
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A community resource of experimental data for NMR / X-ray crystal structure pairs

2015

We have developed an online NMR / X-ray Structure Pair Data Repository. The NIGMS Protein Structure Initiative (PSI) has provided many valuable reagents, 3D structures, and technologies for structural biology. The Northeast Structural Genomics Consortium was one of several PSI centers. NESG used both X-ray crystallography and NMR spectroscopy for protein structure determination. A key goal of the PSI was to provide experimental structures for at least one representative of each of hundreds of targeted protein domain families. In some cases, structures for identical (or nearly identical) constructs were determined by both NMR and X-ray crystallography. NMR spectroscopy and X-ray diffraction …

0301 basic medicineChemistryNuclear magnetic resonance crystallographyNuclear magnetic resonance spectroscopyBiochemistryStructural genomics03 medical and health sciencesCrystallographyStructural bioinformatics030104 developmental biologyProtein structureStructural biologyTriple-resonance nuclear magnetic resonance spectroscopyMolecular BiologyProtein Structure InitiativeProtein Science
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