Maximum-entropy methods
Altomare, A.,
Cuocci, C.,
Moliterni, A. and
Rizzi, R.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.2.7,
pp. 403-404
[ doi:10.1107/97809553602060000957 ]
Optimization of the structure model
Altomare, A.,
Cuocci, C.,
Moliterni, A. and
Rizzi, R.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.2.8,
pp. 404-406
[ doi:10.1107/97809553602060000957 ]
in the solution process (
Altomare et al., 2011 b). We will now analyse the main tools for improving the model quality. Their efficiency often increases if they are suitably combined.
4.2.8.1. Fourier recycling (FR)
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results from section 4.2.8 in volume H]
The use of the Patterson function for estimating integrated intensities
Altomare, A.,
Cuocci, C.,
Moliterni, A. and
Rizzi, R.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.2.5.1,
pp. 401-401
[ doi:10.1107/97809553602060000957 ]
overlapping reflections remain unchanged.
The previous cycles are repeated until convergence is attained.
A similar procedure (
Altomare, Foadi et al., 1998) carries out the following steps:
(1) Reduction ...
[
more
results from section 4.2.5 in volume H]
Charge flipping
Altomare, A.,
Cuocci, C.,
Moliterni, A. and
Rizzi, R.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.2.6,
pp. 401-403
[ doi:10.1107/97809553602060000957 ]
Intensity extraction for RS methods
Altomare, A.,
Cuocci, C.,
Moliterni, A. and
Rizzi, R.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.2.2,
pp. 395-395
[ doi:10.1107/97809553602060000957 ]
by exploiting the following additional information: pseudotranslational symmetry (
Altomare, Foadi et al., 1996), preferred orientation (
Altomare et al., 1994 ;
Altomare, Burla et al., 1996), triplet invariant relationship estimation ...
Conclusions
Altomare, A.,
Cuocci, C.,
Moliterni, A. and
Rizzi, R.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.2.10,
pp. 410-410
[ doi:10.1107/97809553602060000957 ]
Introduction
Altomare, A.,
Cuocci, C.,
Moliterni, A. and
Rizzi, R.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.2.1,
pp. 395-395
[ doi:10.1107/97809553602060000957 ]
The peak-overlap problem also causes a significant reduction in the number of statistically independent experimental observations contained in the diffraction profile (
Altomare et al., 1995 ; David, 1999). Thus we are very far from the conditions ...
