International Tables for Crystallography (2012). Vol. F, ch. 18.5, pp. 499-511   | 1 | 2 |
doi: 10.1107/97809553602060000859

Chapter 18.5. Coordinate uncertainty

Contents

  • 18.5. Coordinate uncertainty  (pp. 499-511) | html | pdf | chapter contents |
    • 18.5.1. Introduction  (pp. 499-500) | html | pdf |
      • 18.5.1.1. Background  (p. 499) | html | pdf |
      • 18.5.1.2. Accuracy and precision  (p. 499) | html | pdf |
      • 18.5.1.3. Effect of atomic displacement parameters (or `temperature factors')  (pp. 499-500) | html | pdf |
    • 18.5.2. The least-squares method  (pp. 500-501) | html | pdf |
      • 18.5.2.1. The normal equations  (p. 500) | html | pdf |
      • 18.5.2.2. Weights  (pp. 500-501) | html | pdf |
      • 18.5.2.3. Statistical descriptors and goodness of fit  (p. 501) | html | pdf |
    • 18.5.3. Restrained refinement  (pp. 501-502) | html | pdf |
      • 18.5.3.1. Residual function  (p. 501) | html | pdf |
      • 18.5.3.2. A very simple protein model  (pp. 501-502) | html | pdf |
      • 18.5.3.3. Relative weighting of diffraction and restraint terms  (p. 502) | html | pdf |
    • 18.5.4. Two examples of full-matrix inversion  (pp. 502-505) | html | pdf |
      • 18.5.4.1. Unrestrained and restrained inversions for concanavalin A  (pp. 502-504) | html | pdf |
      • 18.5.4.2. Unrestrained inversion for an immunoglobulin  (p. 504) | html | pdf |
      • 18.5.4.3. Comments on restrained refinement  (pp. 504-505) | html | pdf |
      • 18.5.4.4. Full-matrix estimates of precision  (p. 505) | html | pdf |
    • 18.5.5. Approximate methods  (pp. 505-506) | html | pdf |
      • 18.5.5.1. Block calculations  (p. 505) | html | pdf |
      • 18.5.5.2. The modified Fourier method  (p. 505) | html | pdf |
      • 18.5.5.3. Application of the modified Fourier method  (pp. 505-506) | html | pdf |
    • 18.5.6. The diffraction-component precision index  (pp. 506-507) | html | pdf |
      • 18.5.6.1. Statistical expectation of error dependence  (p. 506) | html | pdf |
      • 18.5.6.2. A simple error formula  (p. 506) | html | pdf |
      • 18.5.6.3. Extension for low-resolution structures and use of R free   (pp. 506-507) | html | pdf |
      • 18.5.6.4. Position error  (p. 507) | html | pdf |
    • 18.5.7. Examples of the diffraction-component precision index  (pp. 507-509) | html | pdf |
      • 18.5.7.1. Full-matrix comparison with the diffraction-component precision index  (p. 507) | html | pdf |
      • 18.5.7.2. Further examples of the DPI using R   (pp. 507-508) | html | pdf |
      • 18.5.7.3. Examples of the DPI using R free   (p. 508) | html | pdf |
      • 18.5.7.4. Comments on the diffraction-component precision index  (pp. 508-509) | html | pdf |
    • 18.5.8. Luzzati plots  (pp. 509-510) | html | pdf |
      • 18.5.8.1. Luzzati's theory  (p. 509) | html | pdf |
      • 18.5.8.2. Statistical reinterpretation of Luzzati plots  (pp. 509-510) | html | pdf |
      • 18.5.8.3. Comments on Luzzati plots  (p. 510) | html | pdf |
    • References | html | pdf |
    • Figures
      • Fig. 18.5.4.1. Plots of [\sigma (r)] versus [B_{\rm eq}] for concanavalin A with 0.94 Å data, ( a ) restrained full-matrix [\sigma_{\rm res}(r)], ( b ) unrestrained full-matrix [\sigma_{\rm diff}(r)]  (p. 503) | html | pdf |
      • Fig. 18.5.4.2. Plots of [\sigma (l)] versus average [B_{\rm eq}] for concanavalin A with 0.94 Å data, ( a ) restrained full-matrix [\sigma_{\rm res}(l)], ( b ) unrestrained full-matrix [\sigma_{\rm diff}(l)]  (p. 503) | html | pdf |
      • Fig. 18.5.4.3. Plot of [\sigma_{\rm diff}(r)] versus [B_{\rm eq}] from an unrestrained full matrix for immunoglobulin mutant (T39K) with 1.70 Å data  (p. 504) | html | pdf |
      • Fig. 18.5.4.4. Plot of [\sigma_{\rm diff}(l)] versus average [B_{\rm eq}] from an unrestrained full matrix for immunoglobulin mutant (T39K) with 1.70 Å data  (p. 504) | html | pdf |
      • Fig. 18.5.8.1. Luzzati plots showing the refined R factor as a function of resolution for 1TGI (solid squares) and 1TGF (open squares) (Daopin et al ., 1994)  (p. 509) | html | pdf |
    • Tables
      • Table 18.5.7.1. Comparison of full-matrix [\sigma (r, B_{\rm avg})] with the diffraction-component precision index (DPI)  (p. 507) | html | pdf |
      • Table 18.5.7.2. Examples of diffraction-component precision indices (DPIs)  (p. 507) | html | pdf |
      • Table 18.5.7.3. Comparison of DPIs using R and R free   (p. 508) | html | pdf |
      • Table 18.5.8.1. [R = \langle |\Delta F|\rangle / \langle |F|\rangle] as a function of [s\langle \Delta r\rangle] in the Luzzati model for three-dimensional noncentrosymmetric structures [(s=2\sin\theta/\lambda)]   (p. 509) | html | pdf |