2023
Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning
Kapuścińska K, Dukała Z, Doha M, Ansari E, Wang J, Brudvig G, Brooks B, Amin M. Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning. Journal Of Chemical Information And Modeling 2023, 64: 2586-2593. PMID: 38054243, DOI: 10.1021/acs.jcim.3c01564.Peer-Reviewed Original ResearchOxidation stateMetal ionsActive siteCambridge Crystallographic Data CentreMetal oxidation stateElectron transfer reactionsStandard reduction potentialLower oxidation statesX-ray crystallographyCoordination chemistryCryogenic electron microscopyMetal clustersTransfer reactionsReaction mechanismReduction potentialXFEL crystallographyMetalloproteinsAppropriate experimental conditionsSmall moleculesCrystallographySmall compoundsSpecific reactionElectron microscopyRemarkable efficiencyMetals
2018
Identification of ions in experimental electrostatic potential maps
Wang J, Liu Z, Frank J, Moore PB. Identification of ions in experimental electrostatic potential maps. IUCrJ 2018, 5: 375-381. PMID: 30002838, PMCID: PMC6038950, DOI: 10.1107/s2052252518006292.Peer-Reviewed Original ResearchElectrostatic potentialElectrostatic potential mapsCation-anion pairsX-ray crystallographyCation peaksIonic pairsAtomic chargesAnion peaksIdentification of ionsIsolated ionsAnionsCationsIonsESP valuesAtomsCryo-electron microscopyPotential mapsHigh scattering anglesElectron distributionMacromoleculesChargeUncharged atomsCryo-EM mapsCrystallography
2009
Combining electron crystallography and X-ray crystallography to study the MlotiK1 cyclic nucleotide-regulated potassium channel
Clayton GM, Aller SG, Wang J, Unger V, Morais-Cabral JH. Combining electron crystallography and X-ray crystallography to study the MlotiK1 cyclic nucleotide-regulated potassium channel. Journal Of Structural Biology 2009, 167: 220-226. PMID: 19545635, PMCID: PMC2922748, DOI: 10.1016/j.jsb.2009.06.012.Peer-Reviewed Original ResearchConceptsS1-S4 domainMembrane protein structure determinationTetrameric cation channelsX-ray crystallographyProtein structure determinationPotassium channelsElectron crystallographyMlotiK1Cation channelsX-ray structureNew insightsProjection mapStructure determinationCrystallographyCombined applicationDomainUseful strategyQuality crystals