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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 ]
... 2008; Usón & Sheldrick, 1999), SnB (Miller et al., 1994; Weeks & Miller, 1999a), SIR2004 (Burla et al., 2005), and SUPERFLIP (Palatinus ... from vancomycin and the 289-atom structure of conotoxin EpI (Weeks & Miller, 1999b). The results of SHELXD application to hirustasin ... the Shake-and-Bake method and the associated SnB software (Weeks et al., 1993). The distinctive feature of this ...

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 ]
CRUNCH2 - Karle-Hauptman determinants 16.1.12.7. CRUNCH2 - Karle-Hauptman determinants The program CRUNCH2 is quite different to the other programs mentioned in this section. With the exception of some E-map recycling at the end to complete a substructure, CRUNCH2 operates entirely in reciprocal space by maximizing higher-order Karle-Hauptman determinants ...
     [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 ]
... the diffraction limit plus 0.5Ĺ. References Dauter, Z., Dauter, M. & Rajashankar, K. R. (2000). Novel approach to phasing proteins ... with halides. Acta Cryst. D56, 232-237. Dauter, Z., Li, M. & Wlodawer, A. (2001). Practical experience with the use of ... ., Girmann, B., Zeeck, A., Krätzner, R. & Sheldrick, G. M. (2003). Structure of viscotoxin A3: disulfide location from ...

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 ]
... to find a solution. References Schneider, T. R. & Sheldrick, G. M. (2002). Substructure solution with SHELXD. Acta Cryst. D58, 1772-1779. Sheldrick, G. M. (2008). A short history of SHELX. Acta Cryst. A64, 112-122. Sheldrick, G. M. (2010). Experimental phasing with SHELXC/D/E: combining ...
     [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 ]
... References Schneider, T. R. (1998). Personal communication. Sheldrick, G. M., Dauter, Z., Wilson, K. S., Hope, H. & Sieker, L. C. (1993). The application of direct methods and Patterson interpretation ... Acta Cryst. D49, 18-23. Usón, I., Sheldrick, G. M., de La Fortelle, E., Bricogne, G., di Marco, S., ...

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 ]
... R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. & Siliqi, D. (2005a). Phasing at resolution higher than the ... R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. & Siliqi, D. (2005b). Ab initio phasing at resolution higher ... J. Appl. Cryst. 40, 456-462. Usón, I., Stevenson, C. E. M., Lawson, D. M. & Sheldrick, G. M. (2007) ...

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 ]
... interpret the resulting maps by classical macromolecular methods. References Fujinaga, M. & Read, R. J. (1987). Experiences with a new translation ... structures with errors. Acta Cryst. A42, 140-149. Sheldrick, G. M. (1982). Crystallographic algorithms for mini- and maxi-computers. In ... D. Sayre, pp. 506-514. Oxford: Clarendon Press. Sheldrick, G. M. (1990). Phase annealing in SHELX-90: direct methods ...

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 ]
... using the original phase and each of its shifted values (Weeks, DeTitta et al., 1994). The phase value that results ... minimum residual. Acta Cryst. 16, 981-984. Debaerdemaeker, T. & Woolfson, M. M. (1989). On the application of phase relationships to ...
     [more results from section 16.1.4 in volume F]

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