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The ‘fingerprint’ that X-rays can leave on structures
Raimond BG Ravelli, Sean M McSweeney Structure Volume 8, Issue 3, Pages (March 2000) DOI: /S (00)00109-X
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Figure 1 Indicators of radiation damage. (a) Mosaicity, (b) Wilson B factor, (c) unit cell volume and (d) rotation angle needed to superimpose each model to the first model. Each parameter is given as a function of data set number. Structure 2000 8, DOI: ( /S (00)00109-X)
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Figure 2 Rmerge values based on Fo between successive data sets and with respect to the first data set for the series HEWL collected with the unattenuated beam. (a) A subset of the data collected during the first 1 h. (b) All data points. Between the data sets K and L the crystal was left frozen but unexposed to the X-ray beam for 19 h. Structure 2000 8, DOI: ( /S (00)00109-X)
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Figure 3 Difference Fourier maps showing the time course of cleavage of the Cys41–Cys85 disulphide bond in WCI. The Sγ atoms in the cysteine residues were excluded from refinement to avoid model bias. For each data set we show the Fo–Fc maps, contoured at 3.5σ. This figure was created using MOLSCRIPT [76] and Bobscript [77]. Structure 2000 8, DOI: ( /S (00)00109-X)
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Figure 4 Difference Fourier maps showing the time course of cleavage of the Cys135–Cys144 disulphide bond in WCI. This figure was created using MOLSCRIPT [76] and Bobscript [77]. Structure 2000 8, DOI: ( /S (00)00109-X)
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Figure 5 A Fourier and a difference Fourier map of the disulphide bond Cys76–Cys94 in HEWL, calculated with data set C that was collected with the attenuator in place, after exposing the crystal to the unattenuated beam. A new rotamer position for cystene Sγ 94 is clearly apparent. The σa-weighted 2Fo–Fc map is contoured at 1.5 σ and shown in grey, whereas the σa-weighted Fo–Fc map is contoured at 3.5 σ and shown in green. This figure was created using Bobscript [77] and Raster3D [78]. Structure 2000 8, DOI: ( /S (00)00109-X)
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Figure 6 3Fo–2Fc Fourier maps (contoured at 1.4σ) showing the loss of definition of the carboxyl group of Glu306 for TcAChE. This figure was created using MOLSCRIPT [76] and Bobscript [77]. Structure 2000 8, DOI: ( /S (00)00109-X)
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Figure 7 Ribbon diagram of HEWL with the main features of the sequential difference Fourier map superimposed on to it. The sequential difference map is calculated between data set B and C in the attenuated data series collected on HEWL where the crystal was exposed to the unattenuated beam in-between. Peaks, corresponding to areas where the initial map represented more density than the successive map, are drawn in green. Negative peaks, corresponding to areas where new density appears in the later data set, are drawn in red. The difference densities are contoured at 5.7σ (0.3 e—/Å3). The Rmerge(iso), based on comparisons of Fo between these successive data sets, is 8.6% [27]. This figure was created using Bobscript [77] and Raster3D [78]. Structure 2000 8, DOI: ( /S (00)00109-X)
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