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Results for DC.creator="S." AND DC.creator="J." AND DC.creator="Wodak" 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 ]
... structures, primarily those solved at atomic resolution, have their s.u.'s computed in this manner (Deacon et al., 1997; Harata et ... that has recently been extended to proteins. Availability of s.u.'s can determine the dependence of the precision of the atomic ... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution ...
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 ]
... basis. References Laskowski, R. A., MacArthur, M. W., Moss, D. S. & Thornton, J. M. (1993). PROCHECK: a program to check the stereochemical quality of protein structures. J. Appl. Cryst. 26, 283-291. International Tables for Crystallography ( ...
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 ]
... indicator such as this one, and ultimately the atomic s.u.'s themselves, should be better suited for analysing and comparing the ... structures. References Laskowski, R. A., MacArthur, M. W., Moss, D. S. & Thornton, J. M. (1993). PROCHECK: a program to check the ...
Evaluation of individual structures
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.2, pp. 667-668 [ doi:10.1107/97809553602060000880 ]
... their interactions with protein atoms. References Walter, R. L., Ealick, S. E., Friedman, A. M., Blake, R. C. II, Proctor, P. ... of rusticyanin: a highly oxidizing cupredoxin with extreme acid stability. J. Mol. Biol. 263, 730-749. International Tables for Crystallography (2012 ...
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 ]
... C3', O3' for nucleic acids. References Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). SFCHECK: a unified set of procedures ...
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 ]
... and is the minimum d spacing. References Cruickshank, D. W. J. (1949). The accuracy of electron-density maps in X ... dibenzyl. Acta Cryst. 2, 65-82. Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). SFCHECK: a unified set of ...
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 ]
Global agreement between the model and experimental data 21.2.3.1.1.2. Global agreement between the model and experimental data To evaluate the global agreement between the atomic model and the experimental data, the program computes three classical quality indicators: the R factor, (Brόnger, 1992b) and the correlation coefficient between the calculated and ...
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 ]
... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data ... Correlation coefficient between the observed and calculated structure-factor amplitudes S Ά Factor applied to scale to Function applied to obtain a ... the calculated Patterson origin peak equal to the observed one; s is the magnitude of reciprocal-lattice vector. , where s ...
Tasks performed by SFCHECK
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1, pp. 666-667 [ doi:10.1107/97809553602060000880 ]
... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data ... Correlation coefficient between the observed and calculated structure-factor amplitudes S Ά Factor applied to scale to Function applied to obtain a ... the calculated Patterson origin peak equal to the observed one; s is the magnitude of reciprocal-lattice vector. , where s ...
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 ]
... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data ... Correlation coefficient between the observed and calculated structure-factor amplitudes S Ά Factor applied to scale to Function applied to obtain a ... the calculated Patterson origin peak equal to the observed one; s is the magnitude of reciprocal-lattice vector. , where s ...
International Tables for Crystallography (2012). Vol. F, Section 21.2.3, pp. 665-673 [ doi:10.1107/97809553602060000880 ]
... structures, primarily those solved at atomic resolution, have their s.u.'s computed in this manner (Deacon et al., 1997; Harata et ... that has recently been extended to proteins. Availability of s.u.'s can determine the dependence of the precision of the atomic ... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution ...
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 ]
... basis. References Laskowski, R. A., MacArthur, M. W., Moss, D. S. & Thornton, J. M. (1993). PROCHECK: a program to check the stereochemical quality of protein structures. J. Appl. Cryst. 26, 283-291. International Tables for Crystallography ( ...
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 ]
... indicator such as this one, and ultimately the atomic s.u.'s themselves, should be better suited for analysing and comparing the ... structures. References Laskowski, R. A., MacArthur, M. W., Moss, D. S. & Thornton, J. M. (1993). PROCHECK: a program to check the ...
Evaluation of individual structures
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.2, pp. 667-668 [ doi:10.1107/97809553602060000880 ]
... their interactions with protein atoms. References Walter, R. L., Ealick, S. E., Friedman, A. M., Blake, R. C. II, Proctor, P. ... of rusticyanin: a highly oxidizing cupredoxin with extreme acid stability. J. Mol. Biol. 263, 730-749. International Tables for Crystallography (2012 ...
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 ]
... C3', O3' for nucleic acids. References Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). SFCHECK: a unified set of procedures ...
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 ]
... and is the minimum d spacing. References Cruickshank, D. W. J. (1949). The accuracy of electron-density maps in X ... dibenzyl. Acta Cryst. 2, 65-82. Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). SFCHECK: a unified set of ...
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 ]
Global agreement between the model and experimental data 21.2.3.1.1.2. Global agreement between the model and experimental data To evaluate the global agreement between the atomic model and the experimental data, the program computes three classical quality indicators: the R factor, (Brόnger, 1992b) and the correlation coefficient between the calculated and ...
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 ]
... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data ... Correlation coefficient between the observed and calculated structure-factor amplitudes S Ά Factor applied to scale to Function applied to obtain a ... the calculated Patterson origin peak equal to the observed one; s is the magnitude of reciprocal-lattice vector. , where s ...
Tasks performed by SFCHECK
International Tables for Crystallography (2012). Vol. F, Section 21.2.3.1.1, pp. 666-667 [ doi:10.1107/97809553602060000880 ]
... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data ... Correlation coefficient between the observed and calculated structure-factor amplitudes S Ά Factor applied to scale to Function applied to obtain a ... the calculated Patterson origin peak equal to the observed one; s is the magnitude of reciprocal-lattice vector. , where s ...
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 ]
... scales them to the observed structure factors. The scaling factor, S, is computed using a smooth cutoff for low-resolution data ... Correlation coefficient between the observed and calculated structure-factor amplitudes S Ά Factor applied to scale to Function applied to obtain a ... the calculated Patterson origin peak equal to the observed one; s is the magnitude of reciprocal-lattice vector. , where s ...
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