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. 18.3, p. 392   | 1 | 2 |

Section 18.3.2.9. Addition of tailored information sources

R. A. Engha* and R. Huberb

aPharmaceutical Research, Roche Diagnostics GmbH, Max Planck Institut für Biochemie, 82152 Martinsried, Germany, and bMax-Planck-Institut für Biochemie, 82152 Martinsried, Germany
Correspondence e-mail:  engh@biochem.mpg.de

18.3.2.9. Addition of tailored information sources

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When specific structural effects are observed which are not otherwise parameterized, new parameters might be desirable to encode this information. In the case of new statistical minima or variances of parameters already encoded by the refinement program, it is for most programs a simple matter to introduce new atom types, residues, or fragment names to the topology and parameter libraries. Examples include new parameterization for charged states or for cis- and trans-proline. If the reason for the new statistics is structural, the structure must be appropriately monitored during refinement to ensure that the conditions continue to hold, particularly in the case of simulated-annealing refinement steps.








































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