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Results for DC.creator="H." AND DC.creator="A." AND DC.creator="Hauptman" in section 16.1.10 of volume F |
Substructure applications
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.4, p. 425 [ doi:10.1107/97809553602060000850 ]
... known for some time that conventional direct methods can be a valuable tool for locating the positions of heavy-atom substructures ... when applied to such data. Dual-space direct methods provide a more robust foundation for handling such data, which are often ... care in data processing, especially if the values resulting from a MAD experiment are to be used. SHELXD is frequently ...
Expansion to P1
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.3, pp. 424-425 [ doi:10.1107/97809553602060000850 ]
... procedure in the true space group, and in practice such a strategy is only competitive in low-symmetry space groups such ... possibility, successfully demonstrated by Sheldrick & Gould (1995), is to use a rotation search for a small fragment (e.g. a short piece of [alpha]-helix) ...
Choosing a refinement strategy
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.2, pp. 423-424 [ doi:10.1107/97809553602060000850 ]
Choosing a refinement strategy 16.1.10.2. Choosing a refinement strategy Variations in the computational details of the dual ... Fig. 16.1.10.2 shows the results of different strategies tested on a 148-atom P1 structure (Karle et al., 1989) while ...
Avoiding false minima
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.1, pp. 422-423 [ doi:10.1107/97809553602060000850 ]
... in space groups lacking translational symmetry and are characterized by a single large `uranium' peak do occur frequently in P1 and ... problem with false minima is most serious if they have a `better' value of the figure of merit being used for ... erroneous choice for the best trial. Peak picking, followed by a structure-factor calculation in which the peaks are sensibly ...
Applying dual-space programs successfully
International Tables for Crystallography (2012). Vol. F, Section 16.1.10, pp. 422-425 [ doi:10.1107/97809553602060000850 ]
... atoms in this structure!). Both programs have also solved a large number of previously unsolved structures that had defeated conventional ... indicates the lowest resolution at which truncated data have yielded a solution. The program codes are SnB (S) and SHELXD (D ... in space groups lacking translational symmetry and are characterized by a single large `uranium' peak do occur frequently in P1 ...
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.4, p. 425 [ doi:10.1107/97809553602060000850 ]
... known for some time that conventional direct methods can be a valuable tool for locating the positions of heavy-atom substructures ... when applied to such data. Dual-space direct methods provide a more robust foundation for handling such data, which are often ... care in data processing, especially if the values resulting from a MAD experiment are to be used. SHELXD is frequently ...
Expansion to P1
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.3, pp. 424-425 [ doi:10.1107/97809553602060000850 ]
... procedure in the true space group, and in practice such a strategy is only competitive in low-symmetry space groups such ... possibility, successfully demonstrated by Sheldrick & Gould (1995), is to use a rotation search for a small fragment (e.g. a short piece of [alpha]-helix) ...
Choosing a refinement strategy
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.2, pp. 423-424 [ doi:10.1107/97809553602060000850 ]
Choosing a refinement strategy 16.1.10.2. Choosing a refinement strategy Variations in the computational details of the dual ... Fig. 16.1.10.2 shows the results of different strategies tested on a 148-atom P1 structure (Karle et al., 1989) while ...
Avoiding false minima
International Tables for Crystallography (2012). Vol. F, Section 16.1.10.1, pp. 422-423 [ doi:10.1107/97809553602060000850 ]
... in space groups lacking translational symmetry and are characterized by a single large `uranium' peak do occur frequently in P1 and ... problem with false minima is most serious if they have a `better' value of the figure of merit being used for ... erroneous choice for the best trial. Peak picking, followed by a structure-factor calculation in which the peaks are sensibly ...
Applying dual-space programs successfully
International Tables for Crystallography (2012). Vol. F, Section 16.1.10, pp. 422-425 [ doi:10.1107/97809553602060000850 ]
... atoms in this structure!). Both programs have also solved a large number of previously unsolved structures that had defeated conventional ... indicates the lowest resolution at which truncated data have yielded a solution. The program codes are SnB (S) and SHELXD (D ... in space groups lacking translational symmetry and are characterized by a single large `uranium' peak do occur frequently in P1 ...
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