Structure Determination of an Oligopeptide Directly from Powder Diffraction Data

Tedesco, Emilio; Turner, Giles W.; Harris, Kenneth D. M.; Johnston, Roy L.; Kariuki, Benson M.

doi:10.1002/1521-3773(20001215)39:24<4488::aid-anie4488>3.0.co;2-b

Cited by 61 publications

(20 citation statements)

References 29 publications

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“…Recently, the structure determination of the oligopeptide Phe‐Gly‐Gly‐Phe from powder diffraction data has been reported 84. The structure was solved using a modified version85 of the genetic‐algorithm technique, based on Lamarckian evolution (discussed in Section 5.3.4).…”

Section: Examples Of Structure Determination From Powder Diffractimentioning

confidence: 99%

“…The possibility of using genetic‐algorithm techniques in structure solution from powder diffraction data was realized independently by two research groups. Our approach46, 48, 49, 53, 57, 72, 84, 85, 171, 172 and the approach of Shankland, David and coworkers47, 71, 173 differ in the definition and handling of the fitness function, as well as other aspects of the way in which the genetic algorithm is implemented. Details can be found in the papers cited.…”

Section: Overview Of Techniques Used In Structure Determination Frmentioning

confidence: 99%

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Contemporary Advances in the Use of Powder X-Ray Diffraction for Structure Determination

Harris

Tremayne

Kariuki

2001

Angew. Chem. Int. Ed.

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362

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Many crystalline solids cannot be prepared in the form of single crystals of sufficient size and/or quality for investigation using single‐crystal X‐ray diffraction techniques, and the opportunity to carry out structure determination using powder diffraction data is therefore essential to understand the structural properties of such materials. Although the refinement stage of the structure determination process can be carried out fairly routinely from powder diffraction data using the Rietveld profile refinement technique, solving crystal structures directly from powder data is associated with several intrinsic difficulties. Nevertheless, substantial progress has been made in recent years in the scope and potential of techniques in this field. This article aims to highlight the types of structural problems for which structure determination may now be tackled directly from powder diffraction data, and contemporary applications across several chemical disciplines are presented. A brief survey of the underlying methodologies is given, with some emphasis on recently developed techniques for carrying out the structure‐solution stage of the structure‐determination process.

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Section: Examples Of Structure Determination From Powder Diffractimentioning

confidence: 99%

Section: Overview Of Techniques Used In Structure Determination Frmentioning

confidence: 99%

Contemporary Advances in the Use of Powder X-Ray Diffraction for Structure Determination

Harris

Tremayne

Kariuki

2001

Angew. Chem. Int. Ed.

Self Cite

362

221

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“…Kürzlich wurde die Bestimmung der Struktur des Oligopeptids Phe‐Gly‐Gly‐Phe aus Pulverbeugungsdaten beschrieben 84. Zur Strukturlösung wurde eine modifizierte, auf einer Lamarckschen Evolution basierenden Version85 des genetischen Algorithmus verwendet (sie wird in Abschnitt 5.3.4 behandelt).…”

Section: Beispiele Zur Strukturbestimmung Aus Pulverbeugungsdatenunclassified

Neue Fortschritte bei Strukturbestimmungen durch Röntgen-Pulverdiffraktometrie

2001

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Aus vielen kristallinen Festkörpern lassen sich keine hinreichend großen und/oder für die Untersuchung mit Einkristall‐Röntgenbeugungsverfahren qualitativ geeigneten Einkristalle erhalten. Darum ist für das Verständnis der strukturellen Eigenschaften solcher Stoffe die Möglichkeit zur Strukturbestimmung aus Pulverbeugungsdaten absolut notwendig. Obwohl man den Schritt der Verfeinerung bei der Strukturbestimmung aus Pulverbeugungsdaten mit der Rietveld‐Methode zur Verfeinerung des Profils routinemäßig durchführen kann, sind mit der Lösung der Kristallstruktur direkt aus den Daten von Pulveraufnahmen einige Schwierigkeiten verbunden. Gleichwohl hat man in den letzten Jahren auf diesem Gebiet hinsichtlich der Anwendungsmöglichkeiten und der Aussagekraft wesentliche Fortschritte erzielt. In diesem Beitrag werden die strukturellen Probleme solcher Strukturbestimmungen hervorgehoben, die man inzwischen direkt ausgehend von Pulverbeugungsdaten angehen kann, ebenso werden neue Anwendungen aus anderen Bereichen der Chemie vorgestellt. Die zugrunde liegenden Methoden werden kurz behandelt, wobei wir schwerpunktmäßig auf kürzlich entwickelte Methoden für den Schritt der Strukturlösung im Strukturbestimmungsverfahren eingehen.

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“…This is reflected in the Cambridge Structure Database (CSD version 5.35, November 2013 release) search conducted among the organic solids, which revealed that out of total 675 301 entries only 1459 (~0.22%) structures have been solved from X‐ray powder data (including both laboratory and synchrotron X‐ray data) without referring to an isotopic single crystal structure. If we restrict our search to acyclic synthetic peptides, then out of 2454 hits, only six examples such as, H 2 + ‐Phe‐Gly‐Gly‐Phe‐O − , Piv‐Pro‐γ‐Abu‐NHMe , Piv‐Pro‐Gly‐NHMe , Bzl‐CH(COOEt)‐Ala‐Pro‐OH , H‐Asp‐Phe‐OMe and Ac‐Tyr‐Glu‐Gln‐Gly‐Leu‐NH 2 are found, whose structures have been solved from X‐ray powder diffraction.…”

Section: Introductionmentioning

confidence: 99%

Conformational analysis of an acyclic tetrapeptide:ab-initiostructure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure

2015

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A terminally protected acyclic tetrapeptide has been synthesized, and the crystal structure of its hydrated form, Boc-Tyr-Aib-Tyr-Ile-OMe·2H2O (1), has been determined directly from powder X-ray diffraction data. The backbone conformation of tetrapeptide (1) exhibiting two consecutive β-turns is stabilized by two 4 → 1 intramolecular N-H · · · O hydrogen bonds. In the crystalline state, the tetrapeptide molecules are assembled through water-mediated O-H · · · O hydrogen bonds to form two-dimensional molecular sheets, which are further linked by intermolecular C-H · · · O hydrogen bonds into a three-dimensional supramolecular framework. The molecular electrostatic potential (MEP) surface of (1) has been used to supplement the crystallographic observations. The nature of intermolecular interactions in (1) has been analyzed quantitatively through the Hirshfeld surface and two-dimensional fingerprint plot. The DFT optimized molecular geometry of (1) agrees closely with that obtained from the X-ray structure analysis. The present structure analysis of Boc-Tyr-Aib-Tyr-Ile-OMe·2H2 O (1) represents a case where ab-initio crystal structure of an acyclic tetrapeptide with considerable molecular flexibility has been accomplished from laboratory X-ray powder diffraction data.

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Structure Determination of an Oligopeptide Directly from Powder Diffraction Data

Cited by 61 publications

References 29 publications

Contemporary Advances in the Use of Powder X-Ray Diffraction for Structure Determination

Contemporary Advances in the Use of Powder X-Ray Diffraction for Structure Determination

Neue Fortschritte bei Strukturbestimmungen durch Röntgen-Pulverdiffraktometrie

Conformational analysis of an acyclic tetrapeptide:ab-initiostructure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure

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