晶体解析－shelx97

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1、TheSHELX-97ManualContents1.GeneralIntroductiontoSHELX-972.SHELXL:Structurerefinement3.ExamplesofSmallMoleculeRefinementswithSHELXL4.ConstraintsandHydrogenAtoms5.RestraintsandDisorder6.RefinementofTwinnedStructures;AbsoluteStructure7.SHELXLInstructionSummary

2、8.StrategiesforMacromolecularRefinement9.SHELXPRO:ProteinInterfacetoSHELX-9710.SHELXWAT:AutomatedWaterDivining11.ExamplesofMacromolecularRefinement12.SHELXS-StructureSolution13.StructureSolutionbyDirectMethods14.PattersonInterpretationandPartialStructureExp

3、ansion15.LocationofHeavyAtomsfromProteinDFData16.CIF,CIFTABandElectronicPublication17.SHELXA:EmpiricalAbsorptionCorrections18.FrequentlyAskedQuestions19.SHELX-97Installation20.SHELX-97ApplicationFormReferencesIndex1.GeneralIntroductiontoSHELX-97Thefirstvers

4、ionofSHELXwaswrittenattheendofthe1960's.ThegradualemergenceofarelativelyportableFORTRANsubsetenabledittobedistributed(incompressedformincludingtestdataasoneboxofpunchedcards)in1976.SHELX-76survivedunchanged-theextremelycompactgloballyoptimizedcodeproveddiff

5、iculttomodify-untilmajoradvancesindirectmethodstheorymadeanupdateofthestructuresolutionpartnecessary(SHELXS-86).Rewritingandvalidatingtheleast-squaresrefinementpartprovedmoredifficultbutwasfinallyachievedwithSHELXL-93.SHELXS-86andSHELXL-93wereasfaraspossibl

6、eupwardscompatiblewithSHELX-76(forexampletheformatofthereflectiondatafilewasunchanged)andarenowemployedinwellover50%ofallsmall-moleculestructuredeterminations.AcommercialversionincludinginteractivereciprocalandrealspacegraphicsisavailableintheformoftheSieme

7、nsSHELXTLsystem.AfurtherreleaseofSHELXinthecurrentmilleniumwasneverintended,buttheincreased(mis)useoftheprogramsbymacromolecularcrystallographers,andsomechangestoCIFformat,haveunfortunatelymadeitnecessarytoreleasethisnewversionofthecompletepackageasSHELX-97

8、.Thisalsoprovidedanopportunitytoupdatethestructuresolutionalgorithms,tofixvariousbugs,andtoimprovethedocumentation.Variousbeta-testversionsweremadeavailabletoselectedguinea-pigsin1996;theseshouldberefe