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Recognizing solutions
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
International Tables for Crystallography (2012). Vol. F, Section 16.1.8, pp. 419-420 [ doi:10.1107/97809553602060000850 ]
... implemented as follows in SHELXD. First, a sharpened Patterson function (Sheldrick et al., 1993) is calculated, and the top 200 (for ... 0.29Ĺ 61 References Schneider, T. R. (1998). Personal communication. Sheldrick, G. M., Dauter, Z., Wilson, K. S., Hope, H. & Sieker, ...
Resolution enhancement: the `free lunch' algorithm
International Tables for Crystallography (2012). Vol. F, Section 16.1.7, p. 419 [ doi:10.1107/97809553602060000850 ]
... but it has been quite extensively studied in recent years. Sheldrick has termed such algorithms `free lunch', with reference to the ... less spurious map detail. References Caliandro, R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. & Siliqi, D. (2005a). ... Acta Cryst. D61, 556-565. Caliandro, R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. & Siliqi, D. (2005b) ...
Fourier refinement
International Tables for Crystallography (2012). Vol. F, Section 16.1.6, p. 419 [ doi:10.1107/97809553602060000850 ]
... 16.1.6. Fourier refinement E-map recycling, but without phase refinement (Sheldrick, 1982, 1990; Kinneging & de Graaff, 1984), has been frequently used ... interpret the resulting maps by classical macromolecular methods. References Fujinaga, M. & Read, R. J. (1987). Experiences with a new translation ... 20, 517-521. Kinneging, A. J. & de Graaf, R. A. G. (1984). On the automatic extension of incomplete models ...
Macromolecular applications of SHELX
International Tables for Crystallography (2012). Vol. F, ch. 18.9, pp. 529-533 [ doi:10.1107/97809553602060000863 ]
... macromolecular structures; details of other applications may be found in Sheldrick (2008). The SHELX programs are available as open source ... with the experimental native intensity data. In the SHELX system (Sheldrick, 2008, 2010), the program SHELXC is used to analyse and ... 18.9.2.1. Substructure location with SHELXD | | The program SHELXD (Usón & Sheldrick, 1999; Schneider & Sheldrick, 2002; Sheldrick, 2008: see also Chapter ...
SHELXPRO - protein interface to SHELX
International Tables for Crystallography (2012). Vol. F, Section 18.9.4, p. 532 [ doi:10.1107/97809553602060000863 ]
SHELXPRO - protein interface to SHELX 18.9.4. SHELXPRO - protein interface to SHELX The SHELX system includes several auxiliary programs, the most important of which for macromolecular users is SHELXPRO. SHELXPRO provides an interface between SHELXL and other programs commonly used by protein crystallographers. Often, SHELXL will be used only for the final ...
Twinned crystals
International Tables for Crystallography (2012). Vol. F, Section 18.9.3.7, p. 532 [ doi:10.1107/97809553602060000863 ]
... from merohedral, pseudo-merohedral and non-merohedral twins (Herbst-Irmer & Sheldrick, 1998). Refinement against data from merohedrally twinned crystals is ... macromolecular crystals than is generally appreciated! References Herbst-Irmer, R. & Sheldrick, G. M. (1998). Refinement of twinned structures with SHELXL97. ...
[more results from section 18.9.3 in volume F]
Integrated density modification and autotracing
International Tables for Crystallography (2012). Vol. F, Section 18.9.2.4, p. 530 [ doi:10.1107/97809553602060000863 ]
... algorithm has been incorporated into the density modification in SHELXE (Sheldrick, 2010). It is primarily designed to get a toehold ... . References Panjikar, S., Parthasarathy, V., Lamzin, V. S., Weiss, M. S. & Tucker, P. A. (2005). Auto-Rickshaw: an automated ... D., Grosse, C., Himmel, S., Gonzales, C., de Ilarduya, I. M., Sheldrick, G. M. & Usón, I. (2009). Crystallographic ...
[more results from section 18.9.2 in volume F]
Introduction
International Tables for Crystallography (2012). Vol. F, Section 18.9.1, p. 529 [ doi:10.1107/97809553602060000863 ]
... macromolecular structures; details of other applications may be found in Sheldrick (2008). The SHELX programs are available as open source ... process that often required several years! References Minor, W., Cymborowski, M., Otwinowski, Z. & Chruszcz, M. (2006). HKL-3000: the integration of data reduction ...
Distribution and support of SHELX
International Tables for Crystallography (2012). Vol. F, Section 18.9.5, p. 532 [ doi:10.1107/97809553602060000863 ]
Distribution and support of SHELX 18.9.5. Distribution and support of SHELX The SHELX system is available free to academics and, for a small licence fee, to commercial users. The programs are supplied as Fortran sources and as precompiled versions for widely used operating systems. The programs, examples and extensive documentation may ...
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
International Tables for Crystallography (2012). Vol. F, Section 16.1.8, pp. 419-420 [ doi:10.1107/97809553602060000850 ]
... implemented as follows in SHELXD. First, a sharpened Patterson function (Sheldrick et al., 1993) is calculated, and the top 200 (for ... 0.29Ĺ 61 References Schneider, T. R. (1998). Personal communication. Sheldrick, G. M., Dauter, Z., Wilson, K. S., Hope, H. & Sieker, ...
Resolution enhancement: the `free lunch' algorithm
International Tables for Crystallography (2012). Vol. F, Section 16.1.7, p. 419 [ doi:10.1107/97809553602060000850 ]
... but it has been quite extensively studied in recent years. Sheldrick has termed such algorithms `free lunch', with reference to the ... less spurious map detail. References Caliandro, R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. & Siliqi, D. (2005a). ... Acta Cryst. D61, 556-565. Caliandro, R., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C. & Siliqi, D. (2005b) ...
Fourier refinement
International Tables for Crystallography (2012). Vol. F, Section 16.1.6, p. 419 [ doi:10.1107/97809553602060000850 ]
... 16.1.6. Fourier refinement E-map recycling, but without phase refinement (Sheldrick, 1982, 1990; Kinneging & de Graaff, 1984), has been frequently used ... interpret the resulting maps by classical macromolecular methods. References Fujinaga, M. & Read, R. J. (1987). Experiences with a new translation ... 20, 517-521. Kinneging, A. J. & de Graaf, R. A. G. (1984). On the automatic extension of incomplete models ...
Macromolecular applications of SHELX
International Tables for Crystallography (2012). Vol. F, ch. 18.9, pp. 529-533 [ doi:10.1107/97809553602060000863 ]
... macromolecular structures; details of other applications may be found in Sheldrick (2008). The SHELX programs are available as open source ... with the experimental native intensity data. In the SHELX system (Sheldrick, 2008, 2010), the program SHELXC is used to analyse and ... 18.9.2.1. Substructure location with SHELXD | | The program SHELXD (Usón & Sheldrick, 1999; Schneider & Sheldrick, 2002; Sheldrick, 2008: see also Chapter ...
SHELXPRO - protein interface to SHELX
International Tables for Crystallography (2012). Vol. F, Section 18.9.4, p. 532 [ doi:10.1107/97809553602060000863 ]
SHELXPRO - protein interface to SHELX 18.9.4. SHELXPRO - protein interface to SHELX The SHELX system includes several auxiliary programs, the most important of which for macromolecular users is SHELXPRO. SHELXPRO provides an interface between SHELXL and other programs commonly used by protein crystallographers. Often, SHELXL will be used only for the final ...
Twinned crystals
International Tables for Crystallography (2012). Vol. F, Section 18.9.3.7, p. 532 [ doi:10.1107/97809553602060000863 ]
... from merohedral, pseudo-merohedral and non-merohedral twins (Herbst-Irmer & Sheldrick, 1998). Refinement against data from merohedrally twinned crystals is ... macromolecular crystals than is generally appreciated! References Herbst-Irmer, R. & Sheldrick, G. M. (1998). Refinement of twinned structures with SHELXL97. ...
[more results from section 18.9.3 in volume F]
Integrated density modification and autotracing
International Tables for Crystallography (2012). Vol. F, Section 18.9.2.4, p. 530 [ doi:10.1107/97809553602060000863 ]
... algorithm has been incorporated into the density modification in SHELXE (Sheldrick, 2010). It is primarily designed to get a toehold ... . References Panjikar, S., Parthasarathy, V., Lamzin, V. S., Weiss, M. S. & Tucker, P. A. (2005). Auto-Rickshaw: an automated ... D., Grosse, C., Himmel, S., Gonzales, C., de Ilarduya, I. M., Sheldrick, G. M. & Usón, I. (2009). Crystallographic ...
[more results from section 18.9.2 in volume F]
Introduction
International Tables for Crystallography (2012). Vol. F, Section 18.9.1, p. 529 [ doi:10.1107/97809553602060000863 ]
... macromolecular structures; details of other applications may be found in Sheldrick (2008). The SHELX programs are available as open source ... process that often required several years! References Minor, W., Cymborowski, M., Otwinowski, Z. & Chruszcz, M. (2006). HKL-3000: the integration of data reduction ...
Distribution and support of SHELX
International Tables for Crystallography (2012). Vol. F, Section 18.9.5, p. 532 [ doi:10.1107/97809553602060000863 ]
Distribution and support of SHELX 18.9.5. Distribution and support of SHELX The SHELX system is available free to academics and, for a small licence fee, to commercial users. The programs are supplied as Fortran sources and as precompiled versions for widely used operating systems. The programs, examples and extensive documentation may ...
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