Charge density study of N-acetyl-l-tyrosine ethyl ester monohydrate derived from CCD area detector data

Dahaoui, S.; Jelsch, C.; Howard, J.A.K.; Lecomte, C.

doi:10.1107/S0108768198012099

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 2
(a) Residual density of the peptide bond. Non-zero contours are shown at intervals of 0.05 e Å⁻³, negative contours are dashed. The residual density map is calculated by Fourier synthesis according to $[\Delta\rho_{\rm res}({\bf r})=(1/V)\sum_{\bf H}[|F_{\rm obs}({\bf H})|-|F_{\rm mul}({\bf H})|]\exp[i(\varphi_{\rm mul}-2\pi{\bf H}.{\bf r})]]$ . (b) Experimental deformation density of the peptide bond calculated by Fourier synthesis according to $[\Delta\rho_{\rm exp}({\bf r})=]$ $[(1/V)\sum_{\bf H}[|F_{\rm obs}({\bf H})|\exp(i\varphi_{\rm mul})-|F_{\rm sph}({\bf H})|\exp(i\varphi_{\rm sph})]\exp (-2\pi i{\bf H}.{\bf r})]$ . Contours are shown at intervals of 0.05 e Å⁻³.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 55| Part 2| April 1999| Pages 226-230

doi:10.1107/S0108768198012099

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