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Article: Solving crystal structures from two-wavelength X-ray powder diffraction data - Breaking the phase ambiguity in the noncentrosymmetric case

TitleSolving crystal structures from two-wavelength X-ray powder diffraction data - Breaking the phase ambiguity in the noncentrosymmetric case
Authors
KeywordsAccuracy
Amplitude Modulation
Article
Crystal Structure
Data Analysis
Diffraction
Fourier Analysis
Simulation
X Ray Powder Diffraction
Issue Date2000
PublisherWiley-Blackwell Publishing, Inc.. The Journal's web site is located at http://www.wiley.com/bw/journal.asp?ref=0108-7673&site=1
Citation
Acta Crystallographica Section A: Foundations Of Crystallography, 2000, v. 56 n. 6, p. 592-595 How to Cite?
AbstractDirect methods of breaking phase ambiguities in protein crystallography have been introduced in powder diffraction analysis. This is aiming at ab initio solution of noncentrosymmetric structures using two-wavelength anomalous powder diffraction data. The known structure of the hydrogen bromide salt of leotidine (C14H20O2N2·HBr) in space group P212121 was used for simulating two-wavelength anomalous powder diffraction with the Br atom as anomalous scatterer. X-ray wavelengths are selected at λ1 = 0.920 and λ2 = 1.500 Å Unique reflections from the diffraction pattern of λ2 were able to locate the Br atom accurately. All overlapping diffraction peaks were uniformly partitioned to decompose into single reflections. Structure-factor amplitudes were then extracted. With these and the substructure of Br atoms, unique phases for centric reflections (hk0, h0l and 0kl) and phase doublets for noncentric reflections were obtained. The direct method was used to break the phase ambiguity leading to an interpretable electron-density map, from which five cycles of Fourier iteration yielded the complete structure.
Persistent Identifierhttp://hdl.handle.net/10722/91903
ISSN
2014 Impact Factor: 2.325
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorGu, YXen_HK
dc.contributor.authorLiu, YDen_HK
dc.contributor.authorHao, Qen_HK
dc.contributor.authorFan, HFen_HK
dc.date.accessioned2010-09-17T10:30:03Z-
dc.date.available2010-09-17T10:30:03Z-
dc.date.issued2000en_HK
dc.identifier.citationActa Crystallographica Section A: Foundations Of Crystallography, 2000, v. 56 n. 6, p. 592-595en_HK
dc.identifier.issn0108-7673en_HK
dc.identifier.urihttp://hdl.handle.net/10722/91903-
dc.description.abstractDirect methods of breaking phase ambiguities in protein crystallography have been introduced in powder diffraction analysis. This is aiming at ab initio solution of noncentrosymmetric structures using two-wavelength anomalous powder diffraction data. The known structure of the hydrogen bromide salt of leotidine (C14H20O2N2·HBr) in space group P212121 was used for simulating two-wavelength anomalous powder diffraction with the Br atom as anomalous scatterer. X-ray wavelengths are selected at λ1 = 0.920 and λ2 = 1.500 Å Unique reflections from the diffraction pattern of λ2 were able to locate the Br atom accurately. All overlapping diffraction peaks were uniformly partitioned to decompose into single reflections. Structure-factor amplitudes were then extracted. With these and the substructure of Br atoms, unique phases for centric reflections (hk0, h0l and 0kl) and phase doublets for noncentric reflections were obtained. The direct method was used to break the phase ambiguity leading to an interpretable electron-density map, from which five cycles of Fourier iteration yielded the complete structure.en_HK
dc.languageengen_HK
dc.publisherWiley-Blackwell Publishing, Inc.. The Journal's web site is located at http://www.wiley.com/bw/journal.asp?ref=0108-7673&site=1en_HK
dc.relation.ispartofActa Crystallographica Section A: Foundations of Crystallographyen_HK
dc.subjectAccuracyen_HK
dc.subjectAmplitude Modulationen_HK
dc.subjectArticleen_HK
dc.subjectCrystal Structureen_HK
dc.subjectData Analysisen_HK
dc.subjectDiffractionen_HK
dc.subjectFourier Analysisen_HK
dc.subjectSimulationen_HK
dc.subjectX Ray Powder Diffractionen_HK
dc.titleSolving crystal structures from two-wavelength X-ray powder diffraction data - Breaking the phase ambiguity in the noncentrosymmetric caseen_HK
dc.typeArticleen_HK
dc.identifier.emailHao, Q: qhao@hku.hken_HK
dc.identifier.authorityHao, Q=rp01332en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1107/S0108767300011417en_HK
dc.identifier.scopuseid_2-s2.0-0034495940en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0034495940&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume56en_HK
dc.identifier.issue6en_HK
dc.identifier.spage592en_HK
dc.identifier.epage595en_HK
dc.identifier.isiWOS:000090105400012-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridGu, YX=7403046284en_HK
dc.identifier.scopusauthoridLiu, YD=12803269300en_HK
dc.identifier.scopusauthoridHao, Q=7102508868en_HK
dc.identifier.scopusauthoridFan, HF=7402554116en_HK

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