Direct demodulation method for heavy atom position determination in protein crystallography研究.pdf

ChinesePhysicsC Vo1．37，No．1(2013)018002 Directdemodulation method forheavy atom position determ ination in protein crystallography ZHOULiang(~]亮1 LIUZhong—Chuan(~忠川1 LIUPeng(~鹏) DONGYu—Hui(董宇辉)) BeijingSynchrotronRadiationFacility,InstituteofHighEnergyPhysics ChineseAcademyofSciences，Beijing100049，China Abstract： Thefirststepofphasinginanydenovoproteinstructuredeterminationusingisomorphousreplacement (IR)oranomalousscattering(AD)experimentsistofindheavyatompositions．Traditionally，heavyatompositions can besolvedby inspectingthedifierencePatterson maps．Duetotheweaksignalsin isomorphousoranomalous differencesandthenoisybackgroundin thePatterson map．thesearchforheavyatomsmaybecomedifficult．Here， thedirectdemodulationfDD1methodisappliedtothedifferencePattersonmapstoreducethenoisybackgrounds and sharpenthesignalpeaks．TherealspacePattersonsearchbyusingtheseoptimizedmapscanlocatetheheavy atom positionsmoreaccurately． Itisanticipated thatthedirectdemodulation methodcan assistin heavy atom position determinationandfacilitatethedenovostructuredeterminationofproteins． K eywords： directdemodulationmethod，heavyatom sites，differencePattersonmap，protein crystal】0graphy PACS：61．05．C— DOI：10．1088／1674一l137／37／1／018002 1 Introduction identified andthentheinitia1phasescanbecalculated fromthesolutionsofheavyatomsf7]．RESOLVEisused Solutionofthephaseproblem iscentraltocrystallo— toapplydensitymodificationstoimprovethephasesand graphicstructuredetermination．In protein crystallog model—buildingI81． raphy,thephaseproblem canbesolvedbyisomorphous However，withtheincreasingcomplexityofthestruc— replacement(IR)[1，2]oranomalousscattering(AD)[3， ture