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Results for DC.creator="A." AND DC.creator="A." AND DC.creator="Vagin" in section 21.2.3 of volume F page 1 of 2 pages. |
Validation of a model versus experimental data
International Tables for Crystallography (2012). Vol. F, Section 21.2.3, pp. 665-673 [ doi:10.1107/97809553602060000880 ]
Validation of a model versus experimental data 21.2.3. Validation of a model versus experimental data By far the most important measure of the quality of a given atomic model is its agreement with the experimental ...
Assessing the quality of a structure as a whole
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.3.1, pp. 668-669 [ doi:10.1107/97809553602060000880 ]
Assessing the quality of a structure as a whole 21.2.3.1.3.1. Assessing the quality of a structure as a whole As for the evaluation of ...
Quality assessment based on surveys across structures
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.3, pp. 668-673 [ doi:10.1107/97809553602060000880 ]
... based on surveys across structures 21.2.3.1.3.1. Assessing the quality of a structure as a whole | | As for the evaluation of the geometric and stereochemical ... by computing the average values of local quality measures across a given structure. This can be done for the per- ...
Evaluation of individual structures
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.2, pp. 667-668 [ doi:10.1107/97809553602060000880 ]
... factor difference may stem from the fact that SFCHECK considers a somewhat different number of reflections (9144) than the authors (9098 ... the Wilson plot; the behaviour of the optical resolution as a function of the nominal resolution (d spacing); the data completeness and structure-factor standard error as a function of the d spacing; the maximal and minimal ...
Local agreement between the model and the experimental data
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.4, p. 667 [ doi:10.1107/97809553602060000880 ]
... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ParameterFormula/definitionMeaning Shift † Normalized average atomic displacement computed over a group of atoms or residue; reflects the tendency of the ... current position Density correlation ++ Electron density correlation coefficient computed over a group of atoms or residue; reflects the local agreement ...
Estimations of errors in atomic positions
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.3, p. 667 [ doi:10.1107/97809553602060000880 ]
... original error measure of Cruickshank (1949). The second is a modified version of this error measure, in which the difference ... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ... centre, in the x direction, for spherically symmetric peaks; . ++a is the crystal unit-cell length, h is the ...
Global agreement between the model and experimental data
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.2, p. 666 [ doi:10.1107/97809553602060000880 ]
... see Table 21.2.3.1) but no [sigma] cutoff. References Brünger, A. T. (1992b). Free R value: a novel statistical quantity for assessing the accuracy of crystal structures. ...
Treatment of structure-factor data and scaling
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.1, p. 666 [ doi:10.1107/97809553602060000880 ]
... observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data (Vaguine et al., 1999 ... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ... S ¶ Factor applied to scale to †† Function applied to obtain a smooth cutoff for low-resolution data † is the standard ...
Tasks performed by SFCHECK
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1, pp. 666-667 [ doi:10.1107/97809553602060000880 ]
... observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data (Vaguine et al., 1999 ... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ... S ¶ Factor applied to scale to †† Function applied to obtain a smooth cutoff for low-resolution data † is the standard ...
A systematic approach using the SFCHECK software
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1, pp. 666-673 [ doi:10.1107/97809553602060000880 ]
A systematic approach using the SFCHECK software 21.2.3.1. A systematic approach using the SFCHECK software 21.2.3.1.1. Tasks performed by ... observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data (Vaguine et al., ...
International Tables for Crystallography (2012). Vol. F, Section 21.2.3, pp. 665-673 [ doi:10.1107/97809553602060000880 ]
Validation of a model versus experimental data 21.2.3. Validation of a model versus experimental data By far the most important measure of the quality of a given atomic model is its agreement with the experimental ...
Assessing the quality of a structure as a whole
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.3.1, pp. 668-669 [ doi:10.1107/97809553602060000880 ]
Assessing the quality of a structure as a whole 21.2.3.1.3.1. Assessing the quality of a structure as a whole As for the evaluation of ...
Quality assessment based on surveys across structures
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.3, pp. 668-673 [ doi:10.1107/97809553602060000880 ]
... based on surveys across structures 21.2.3.1.3.1. Assessing the quality of a structure as a whole | | As for the evaluation of the geometric and stereochemical ... by computing the average values of local quality measures across a given structure. This can be done for the per- ...
Evaluation of individual structures
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.2, pp. 667-668 [ doi:10.1107/97809553602060000880 ]
... factor difference may stem from the fact that SFCHECK considers a somewhat different number of reflections (9144) than the authors (9098 ... the Wilson plot; the behaviour of the optical resolution as a function of the nominal resolution (d spacing); the data completeness and structure-factor standard error as a function of the d spacing; the maximal and minimal ...
Local agreement between the model and the experimental data
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.4, p. 667 [ doi:10.1107/97809553602060000880 ]
... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ParameterFormula/definitionMeaning Shift † Normalized average atomic displacement computed over a group of atoms or residue; reflects the tendency of the ... current position Density correlation ++ Electron density correlation coefficient computed over a group of atoms or residue; reflects the local agreement ...
Estimations of errors in atomic positions
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.3, p. 667 [ doi:10.1107/97809553602060000880 ]
... original error measure of Cruickshank (1949). The second is a modified version of this error measure, in which the difference ... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ... centre, in the x direction, for spherically symmetric peaks; . ++a is the crystal unit-cell length, h is the ...
Global agreement between the model and experimental data
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.2, p. 666 [ doi:10.1107/97809553602060000880 ]
... see Table 21.2.3.1) but no [sigma] cutoff. References Brünger, A. T. (1992b). Free R value: a novel statistical quantity for assessing the accuracy of crystal structures. ...
Treatment of structure-factor data and scaling
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1.1, p. 666 [ doi:10.1107/97809553602060000880 ]
... observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data (Vaguine et al., 1999 ... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ... S ¶ Factor applied to scale to †† Function applied to obtain a smooth cutoff for low-resolution data † is the standard ...
Tasks performed by SFCHECK
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1, pp. 666-667 [ doi:10.1107/97809553602060000880 ]
... observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data (Vaguine et al., 1999 ... or definition of the parameter and the third column contains a short description of the meaning of the parameters when warranted. ... S ¶ Factor applied to scale to †† Function applied to obtain a smooth cutoff for low-resolution data † is the standard ...
A systematic approach using the SFCHECK software
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1, pp. 666-673 [ doi:10.1107/97809553602060000880 ]
A systematic approach using the SFCHECK software 21.2.3.1. A systematic approach using the SFCHECK software 21.2.3.1.1. Tasks performed by ... observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data (Vaguine et al., ...
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