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 Results for DC.creator="G." AND DC.creator="M." AND DC.creator="Sheldrick"   page 1 of 2 pages.
Real-space constraints (baking)
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, pp. 418-419 [ doi:10.1107/97809553602060000850 ]
... Typically, this procedure, which has been termed iterative peaklist optimization (Sheldrick & Gould, 1995), is repeated until only atoms remain. Use of ... functions in reciprocal space. Acta Cryst. A37, 426-430. Bricogne, G. (1998). Bayesian statistical viewpoint on structure determination: basic concepts ... crystals. Acta Cryst. B24, 182-186. Refaat, L. S. & Woolfson, M. M. (1993). Direct-space methods in phase extension ...
     [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 ]
... minimum residual. Acta Cryst. 16, 981-984. Debaerdemaeker, T. & Woolfson, M. M. (1989). On the application of phase relationships to complex ... the phase problem. Acta Cryst. A45, 349-353. Weeks, C. M., DeTitta, G. T., Hauptman, H. A., Thuman, P. & Miller, ...
     [more results from section 16.1.4 in volume F]

`Multisolution' methods and trial structures
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 16.1.3.2, p. 417 [ doi:10.1107/97809553602060000850 ]
... factor calculation. In addition, some dual-space programs [SHELXD (Schneider & Sheldrick, 2002), HySS (Grosse-Kunstleve & Adams, 2003)] can also use the ... macromolecular structures. Acta Cryst. D59, 1966-1973. Schneider, T. R. & Sheldrick, G. M. (2002). Substructure solution with SHELXD. Acta Cryst. ...
     [more results from section 16.1.3 in volume F]

Difference intensities and direct methods
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 16.1.2.3, p. 416 [ doi:10.1107/97809553602060000850 ]
... than traditional methods. References Morris, R. J., Blanc, E. & Bricogne, G. (2004). On the interpretation and use of <|E|2 ...
     [more results from section 16.1.2 in volume F]

Summary
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 16.1.1.3, pp. 414-415 [ doi:10.1107/97809553602060000850 ]
... a role (Weckert et al., 1993). References Bunkóczi, G., Vértesy, L. & Sheldrick, G. M. (2005). The antiviral antibiotic feglymycin: First direct- ...
     [more results from section 16.1.1 in volume F]

SHELX
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 16.1.12.3, p. 428 [ doi:10.1107/97809553602060000850 ]
... and SHELXE. For an overview of the SHELX system, see Sheldrick (2008). SHELXC is a housekeeping program designed to prepare the necessary files for SHELXD and SHELXE. SHELXD (Sheldrick, 1998; Schneider & Sheldrick, 2002; Usón & Sheldrick, 1999) is employed both for ...
     [more results from section 16.1.12 in volume F]

Conclusions and the grand challenge
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 16.1.13, p. 429 [ doi:10.1107/97809553602060000850 ]
... all input into a new version of the program SHELXE (Sheldrick, 2010) that applies density modification and main-chain tracing iteratively. ... method for the solution of protein structures. References Bunkóczi, G. (2004). Structure determination of peptides with antimicrobial action. PhD Thesis, Georg-August-Universität, Göttingen, Germany. Bunkóczi, G., Vértesy, L. & Sheldrick, G. ...

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 ]
... software is readily and freely available [e.g. SHELXS and SHELXD (Sheldrick, 1990, 2008; Usón & Sheldrick, 1999), SnB (Miller et al., 1994; Weeks & Miller, 1999a), SIR2004 ... understand this, we need to examine a rule proposed by Sheldrick (1990): Experience with a large number of structures has ...

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 ]
... coefficient between the signed anomalous differences falls below 30% (Schneider & Sheldrick, 2002). The same criterion can be used for SAD ... 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 ...

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 ]
... multiwavelength MAD data generated, for example, by the programs SHELXC (Sheldrick, 2008, 2010) or XPREP (Bruker AXS, Madison, WI). The ... of the correlation coefficients between the signed anomalous differences (Schneider & Sheldrick, 2002). On the other hand, SnB is normally applied ... time needed to find a solution. References Schneider, T. R. & Sheldrick, G. M. (2002). Substructure solution with SHELXD. Acta ...
     [more results from section 16.1.10 in volume F]

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