International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

International Tables for Crystallography (2006). Vol. F. ch. 21.1, p. 505   | 1 | 2 |

Section 21.1.7.5. Accountancy

G. J. Kleywegta*

aDepartment of Cell and Molecular Biology, Uppsala University, Biomedical Centre, Box 596, SE-751 24 Uppsala, Sweden
Correspondence e-mail: gerard@xray.bmc.uu.se

21.1.7.5. Accountancy

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The opinions as to what constitutes an error in a model vary somewhat in the community [compare Hooft et al. (1996[link]) and Jones et al. (1996[link]), for instance], but most people would agree that a crystallographic error is one that requires access to the experimental data for its verification, and whose correction alters the calculated structure factors (e.g. position, B factor, occupancy or scattering factors of one or more atoms). In addition to this, there are nomenclature rules and conventions to which a model that is made publicly available should adhere. Separate from this is the issue of the (more clerical) validation of public database entries (`PDB files'; Hooft et al., 1994[link], 1996[link]) which, while important to maintain the integrity of these databases, ultimately ought to be the responsibility of the database curators (Jones et al., 1996[link]; Keller et al., 1998[link]; Abola et al., 2000[link]).

References

First citation Abola, E. E., Bairoch, A., Barker, W. C., Beck, S., Benson, D. A., Berman, H., Cantor, C., Doubet, S., Hubbard, T. J. P., Jones, T. A., Kleywegt, G. J., Kolaskar, A. S., van Kuik, A., Lesk, A. M., Mewes, H. W., Neuhaus, D., Pfeiffer, F., Ten Eyck, L. F., Simpson, R. J., Stoesser, G., Sussman, J. L., Tateno, Y., Tsugita, A., Ulrich, E. L. & Vliegenthart, J. F. G. (2000). Quality control in databanks for molecular biology. BioEssays, 22, 1024–1034.Google Scholar
First citation Hooft, R. W. W., Sander, C. & Vriend, G. (1994). Reconstruction of symmetry-related molecules from Protein Data Bank (PDB) files. J. Appl. Cryst. 27, 1006–1009.Google Scholar
First citation Hooft, R. W. W., Vriend, G., Sander, C. & Abola, E. E. (1996). Errors in protein structures. Nature (London), 381, 272.Google Scholar
First citation Jones, T. A., Kleywegt, G. J. & Brünger, A. T. (1996). Storing diffraction data. Nature (London), 381, 18–19.Google Scholar
First citation Keller, P. A., Henrick, K., McNeil, P., Moodie, S. & Barton, G. J. (1998). Deposition of macromolecular structures. Acta Cryst. D54, 1105–1108.Google Scholar








































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