Core dictionary (coreCIF)
Hall, S. R.,
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The relevance of the Cambridge Structural Database in protein crystallography
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The CSD and the PDB: data acquisition and data quality
Allen, F. H.,
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The answer `no'
Allen, F. H.,
Cole, J. C. and
Verdonk, M. L.,
International Tables for Crystallography
(2012).
Vol. F,
Section 22.5.5.7,
pp. 743-743
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fluorine atoms rarely form hydrogen bonds (Dunitz & Taylor, 1997).
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[
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results from section 22.5.5 in volume F]
Mean molecular dimensions
Allen, F. H.,
Cole, J. C. and
Verdonk, M. L.,
International Tables for Crystallography
(2012).
Vol. F,
Section 22.5.4.1,
pp. 738-739
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producing more precise estimates of mean values, incorporation of more protein-relevant atom types into the schema should then be possible.
References
Allen,
F.
H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G ...
[
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results from section 22.5.4 in volume F]
The CSD software system
Allen, F. H.,
Cole, J. C. and
Verdonk, M. L.,
International Tables for Crystallography
(2012).
Vol. F,
Section 22.5.3.1,
pp. 737-737
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[
more
results from section 22.5.3 in volume F]
Introduction
Allen, F. H.,
Cole, J. C. and
Verdonk, M. L.,
International Tables for Crystallography
(2012).
Vol. F,
Section 22.5.1,
pp. 736-736
[ doi:10.1107/97809553602060000889 ]
on these fundamental issues as they apply to the small-molecule and macromolecular structure archives.
References
Allen,
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H., Davies, J. E., Galloy, J. J., Johnson, O., Kennard, O., Macrae, C. F., Mitchell, E. M., Mitchell, G. F ...
Conclusion
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Cole, J. C. and
Verdonk, M. L.,
International Tables for Crystallography
(2012).
Vol. F,
Section 22.5.6,
pp. 745-745
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Allen,
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H., Rowland, R. S., Fortier, S. & Glasgow, J. I. (1990). Knowledge acquisition from crystallographic databases: towards a knowledge-based approach to molecular scene analysis . Tetrahedron Comput. Methodol. 3, 757–774. Google ...
Molecular Information File dictionary (MIF)
Allen, F. H.,
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Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
ch. 4.8,
pp. 467-470
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Specification of the Molecular Information File (MIF)
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
ch. 2.4,
pp. 44-52
[ doi:10.1107/97809553602060000730 ]
are expected to encompass other aspects of chemistry. These developments will need the collaborative involvement and support of subject specialists from both academia and industry.
References
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H. (2002). The Cambridge ...
