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Ab initio phasing
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, ch. 16.1, pp. 413-432 [ doi:10.1107/97809553602060000850 ]
... and SHELXD (Sheldrick, 1990, 2008; Usón & Sheldrick, 1999), SnB (Miller et al., 1994; Weeks & Miller, 1999a), SIR2004 (Burla et al., 2005), and SUPERFLIP (Palatinus & Chapuis ... vancomycin and the 289-atom structure of conotoxin EpI (Weeks & Miller, 1999b). The results of SHELXD application to hirustasin, ...

CRUNCH2 - Karle-Hauptman determinants
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.12.7, p. 429 [ doi:10.1107/97809553602060000850 ]
... but it may be slower for large substructures. References Gelder, R. de, de Graaff, R. A. G. & Schenk, H. (1993). Automatic determination of crystal ... the structure factors. Acta Cryst. 3, 181-187. Ness, S. R., de Graaff, R. A. G., Abrahams, J. P. & Pannu, ...
     [more results from section 16.1.12 in volume F]

Substructure solution for native sulfurs and halide soaks
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.11, pp. 425-426 [ doi:10.1107/97809553602060000850 ]
... plus 0.5Ĺ. References Dauter, Z., Dauter, M. & Rajashankar, K. R. (2000). Novel approach to phasing proteins: derivatization by short ... 249. Debreczeni, J. É., Girmann, B., Zeeck, A., Krätzner, R. & Sheldrick, G. M. (2003). Structure of viscotoxin A3: disulfide ... weak SAD data. Acta Cryst. D59, 2125-2132. Schneider, T. R. & Sheldrick, G. M. (2002). Substructure solution with SHELXD. ...

Substructure applications
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.10.4, p. 425 [ doi:10.1107/97809553602060000850 ]
... CPU time needed to find a solution. References Schneider, T. R. & Sheldrick, G. M. (2002). Substructure solution with SHELXD. Acta ... tracing with density modification. Acta Cryst. D66, 479-485. Blessing, R. H. & Smith, G. D. (1999). Difference structure-factor normalization ... Methods Enzymol. 276, 494-523. Mukherjee, A. K., Helliwell, J. R. & Main, P. (1989). The use of MULTAN to ...
     [more results from section 16.1.10 in volume F]

Recognizing solutions
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.9.3, pp. 421-422 [ doi:10.1107/97809553602060000850 ]
Recognizing solutions 16.1.9.3. Recognizing solutions On account of the intensive nature of the computations involved, SnB and SHELXD are designed to run unattended for long periods while also providing ways for the user to check the status of jobs in progress. The progress of current SnB jobs can be followed by ...
     [more results from section 16.1.9 in volume F]

Utilizing Pattersons for better starts
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.8, pp. 419-420 [ doi:10.1107/97809553602060000850 ]
... 4 1.5 One vector, error = 0.29Ĺ 61 References Schneider, T. R. (1998). Personal communication. Sheldrick, G. M., Dauter, Z., Wilson ... S., Priestle, J. P., Grütter, M. G. & Mittl, P. R. E. (1999). The 1.2Ĺ crystal structure of hirustasin reveals ...

Resolution enhancement: the `free lunch' algorithm
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.7, p. 419 [ doi:10.1107/97809553602060000850 ]
... be reduced, resulting in less spurious map detail. References Caliandro, R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. ... than the experimental resolution. Acta Cryst. D61, 556-565. Caliandro, R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. ...

Fourier refinement
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.6, p. 419 [ doi:10.1107/97809553602060000850 ]
... resulting maps by classical macromolecular methods. References Fujinaga, M. & Read, R. J. (1987). Experiences with a new translation-function program. ... Appl. Cryst. 20, 517-521. Kinneging, A. J. & de Graaf, R. A. G. (1984). On the automatic extension of incomplete ... iterative Fourier calculation. J. Appl. Cryst. 17, 364-366. Read, R. J. (1986). Improved Fourier coefficients for maps using ...

Random omit maps
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.5.3, p. 419 [ doi:10.1107/97809553602060000850 ]
Random omit maps 16.1.5.3. Random omit maps A third peak-picking strategy involves selecting approximately of the top peaks and eliminating some, but, in this case, the deleted peaks are chosen at random. Typically, one-third of the potential atoms are removed, and the remaining atoms are used to compute . ...
     [more results from section 16.1.5 in volume F]

Parameter shift
Sheldrick, G. M., Gilmore, C. J., Hauptman, H. A., Weeks, C. M., Miller, R. and Usón, I.  International Tables for Crystallography (2012). Vol. F, Section 16.1.4.3, p. 418 [ doi:10.1107/97809553602060000850 ]
... C. M., DeTitta, G. T., Hauptman, H. A., Thuman, P. & Miller, R. (1994). Structure solution by minimal-function phase refinement and ...
     [more results from section 16.1.4 in volume F]

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