International Tables for Crystallography (2006). Vol. F. ch. 22.4, pp. 558-574
https://doi.org/10.1107/97809553602060000713 |
Chapter 22.4. The relevance of the Cambridge Structural Database in protein crystallography
Contents
- 22.4. The relevance of the Cambridge Structural Database in protein crystallography (pp. 558-574) | html | pdf | chapter contents |
- 22.4.1. Introduction (p. 558) | html | pdf |
- 22.4.2. The CSD and the PDB: data acquisition and data quality (pp. 558-559) | html | pdf |
- 22.4.3. Structural knowledge from the CSD (pp. 559-560) | html | pdf |
- 22.4.4. Intramolecular geometry (pp. 560-562) | html | pdf |
- 22.4.4.1. Mean molecular dimensions (p. 560) | html | pdf |
- 22.4.4.2. Conformational information (pp. 560-561) | html | pdf |
- 22.4.4.3. Crystallographic conformations and energies (p. 561) | html | pdf |
- 22.4.4.4. Conformational libraries (pp. 561-562) | html | pdf |
- 22.4.4.5. Metal coordination geometry (p. 562) | html | pdf |
- 22.4.5. Intermolecular data (pp. 562-567) | html | pdf |
- 22.4.5.1. van der Waals radii (p. 562) | html | pdf |
- 22.4.5.2. Hydrogen-bond geometry and directionality (p. 562) | html | pdf |
- 22.4.5.3. C—H···X hydrogen bonds (p. 563) | html | pdf |
- 22.4.5.4. O—H···π and N—H···π hydrogen bonds (pp. 563-564) | html | pdf |
- 22.4.5.5. Other non-covalent interactions (p. 564) | html | pdf |
- 22.4.5.6. Intermolecular motif formation in small-molecule crystal structures (p. 564) | html | pdf |
- 22.4.5.7. The answer `no' (pp. 564-565) | html | pdf |
- 22.4.5.8. IsoStar: a library of non-bonded interactions (p. 565) | html | pdf |
- 22.4.5.9. Protein–ligand binding (pp. 565-566) | html | pdf |
- 22.4.5.10. Modelling applications that use CSD data (pp. 566-567) | html | pdf |
- 22.4.6. Conclusion (p. 567) | html | pdf |
- References | html | pdf |
- Figures
- Fig. 22.4.2.1. (a) Growth rate of the CSD and (b) growth rate of the PDB, in terms of the numbers of structures published per annum for the period 1970–1995 (p. 558) | html | pdf |
- Fig. 22.4.4.1. Distribution of torsion angles in C(sp3)—S—S—C(sp3) substructures located in the CSD (p. 561) | html | pdf |
- Fig. 22.4.5.1. The IsoStar knowledge-based library of intermolecular interactions: interaction of O—H donors (contact groups) with one of the >C=O acceptors of a carboxylate group (the central group) (p. 563) | html | pdf |
- Fig. 22.4.5.2. Distribution of O—H donors around ether oxygen acceptors (CSD data from the IsoStar library, see text) (p. 563) | html | pdf |
- Fig. 22.4.5.3. Distribution of oxygen atoms around C(aromatic)—I (CSD data from the IsoStar library, see text) (p. 564) | html | pdf |
- Fig. 22.4.5.4. Pairwise comparison of intermolecular-interaction density maps from the CSD and the PDB (p. 566) | html | pdf |
- Tables
- Table 22.4.3.1. Summary of amino-acid and peptide structures available in the CSD (April 1998, 181 309 entries) (p. 559) | html | pdf |
- Table 22.4.3.2. CSD entry statistics for selected metal-containing structures (p. 560) | html | pdf |
- Table 22.4.5.1. Residual densities for carboxylic acid groups (p. 566) | html | pdf |