2017
Determination of chemical identity and occupancy from experimental density maps
Wang J. Determination of chemical identity and occupancy from experimental density maps. Protein Science 2017, 27: 411-420. PMID: 29027293, PMCID: PMC5775170, DOI: 10.1002/pro.3325.Peer-Reviewed Original ResearchConceptsCharge densityFourier transformElectrostatic potentialExperimental charge densitySolvent moleculesAtomic B-factorsElectron densityBasic electronic propertiesESP mapsProtein α-helixChemical identityActive siteElectronic propertiesLarge macromolecular complexesExperimental density mapsDensity mapsMoleculesVitreous iceMacromolecular complexesΑ-helixSmall protein subunitESP valuesTransformStructure factorSupercomplexesExperimental charge density from electron microscopic maps
Wang J. Experimental charge density from electron microscopic maps. Protein Science 2017, 26: 1619-1626. PMID: 28543856, PMCID: PMC5521614, DOI: 10.1002/pro.3198.Peer-Reviewed Original Research
2016
S3 State of the O2‑Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X‑ray Diffraction
Askerka M, Wang J, Vinyard DJ, Brudvig GW, Batista VS. S3 State of the O2‑Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X‑ray Diffraction. Biochemistry 2016, 55: 981-984. PMID: 26849148, DOI: 10.1021/acs.biochem.6b00041.Peer-Reviewed Original ResearchConceptsExtended X-ray absorption fine structureFemtosecond x-ray diffractionX-ray diffractionOxygen-evolving complexS3 stateHybrid quantum mechanics/molecular mechanics (QM/MM) methodX-ray absorption fine structureQuantum mechanics/molecular mechanics methodsAbsorption fine structureQM/MMPhotosystem IIMolecular mechanics methodElectron paramagnetic resonanceWater ligandsS3 transitionAmmonia bindingParamagnetic resonanceFine structureMechanics methodDiffractionComplexesStateResonanceLigandsMn4
2015
Crystallographic study of a MATE transporter presents a difficult case in structure determination with low‐resolution, anisotropic data and crystal twinning
Symersky J, Guo Y, Wang J, Lu M. Crystallographic study of a MATE transporter presents a difficult case in structure determination with low‐resolution, anisotropic data and crystal twinning. Acta Crystallographica Section D, Structural Biology 2015, 71: 2287-2296. PMID: 26527145, PMCID: PMC4631480, DOI: 10.1107/s1399004715016995.Peer-Reviewed Original Research
2014
Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S1 to S2 Transition: A Combined XRD and QM/MM Study
Askerka M, Wang J, Brudvig GW, Batista VS. Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S1 to S2 Transition: A Combined XRD and QM/MM Study. Biochemistry 2014, 53: 6860-6862. PMID: 25347729, PMCID: PMC4230327, DOI: 10.1021/bi5011915.Peer-Reviewed Original Research