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International Tables for Crystallography (2012). Vol. F. ch. 9.1, pp. 211-230
https://doi.org/10.1107/97809553602060000824 |
Chapter 9.1. Principles of monochromatic data collection
Contents
- 9.1. Principles of monochromatic data collection (pp. 211-230) | html | pdf | chapter contents |
- 9.1.1. Introduction (p. 211) | html | pdf |
- 9.1.2. The components of a monochromatic X-ray experiment (p. 211) | html | pdf |
- 9.1.3. Data completeness (p. 211) | html | pdf |
- 9.1.4. X-ray sources (pp. 211-212) | html | pdf |
- 9.1.5. Goniostat geometry (pp. 212-213) | html | pdf |
- 9.1.6. Basis of the rotation method (pp. 213-217) | html | pdf |
- 9.1.6.1. Rotation geometry (p. 213) | html | pdf |
- 9.1.6.2. Diffraction pattern at a single orientation: the `still' image (pp. 213-214) | html | pdf |
- 9.1.6.3. Rocking curve: crystal mosaicity and beam divergence (p. 214) | html | pdf |
- 9.1.6.4. Rotation images and lunes (p. 214) | html | pdf |
- 9.1.6.5. Partially and fully recorded reflections (pp. 214-215) | html | pdf |
- 9.1.6.6. The width of the rotation range per image: fine φ slicing (p. 215) | html | pdf |
- 9.1.6.7. Wide slicing (pp. 215-217) | html | pdf |
- 9.1.7. Rotation method: geometrical completeness (pp. 217-221) | html | pdf |
- 9.1.8. Crystal-to-detector distance (pp. 221-222) | html | pdf |
- 9.1.9. Wavelength (p. 222) | html | pdf |
- 9.1.10. Lysozyme as an example (pp. 222-223) | html | pdf |
- 9.1.11. Rotation method: qualitative factors (pp. 223-225) | html | pdf |
- 9.1.12. Radiation damage (pp. 225-226) | html | pdf |
- 9.1.13. Relating data collection to the problem in hand (pp. 226-228) | html | pdf |
- 9.1.13.1. Isomorphous-anomalous derivatives (pp. 226-227) | html | pdf |
- 9.1.13.2. Anomalous scattering, MAD and SAD (p. 227) | html | pdf |
- 9.1.13.3. Molecular replacement (p. 227) | html | pdf |
- 9.1.13.4. Definitive data for refinement of protein models (pp. 227-228) | html | pdf |
- 9.1.13.5. A series of mutant or complex structures (p. 228) | html | pdf |
- 9.1.13.6. Atomic resolution applications (p. 228) | html | pdf |
- 9.1.14. The importance of low-resolution data (p. 228) | html | pdf |
- 9.1.15. Data quality over the whole resolution range (pp. 228-229) | html | pdf |
- 9.1.16. Strategies for automated data acquisition (p. 229) | html | pdf |
- 9.1.17. Final remarks (p. 229) | html | pdf |
- References | html | pdf |
- Figures
- Fig. 9.1.6.1. The Ewald-sphere construction (p. 213) | html | pdf |
- Fig. 9.1.6.2. The plane of reflections in the reciprocal sphere that is approximately perpendicular to the X-ray beam gives rise to an ellipse of reflections on the detector (p. 213) | html | pdf |
- Fig. 9.1.6.3. Schematic representation of beam divergence (δ) and crystal mosaicity (η) (p. 214) | html | pdf |
- Fig. 9.1.6.4. A single lune on two consecutive exposures (p. 215) | html | pdf |
- Fig. 9.1.6.5. Appearance of a lune for (left) a crystal of low mosaicity and (right) a highly mosaic crystal (p. 215) | html | pdf |
- Fig. 9.1.6.6. The width of the lunes is proportional to the rotation range per image, Δφ, which increases from (a) to (c) (p. 216) | html | pdf |
- Fig. 9.1.6.7. The largest allowed rotation range per exposure depends on the dimension of the primitive unit cell oriented along the X-ray beam; this is diminished by high mosaicity (p. 216) | html | pdf |
- Fig. 9.1.6.8. If the crystal lattice is centred or if its orientation is non-axial, the reflections do not overlap in spite of overlapping lunes, as illustrated on the right with consecutive layers of reflections viewed from the side (p. 216) | html | pdf |
- Fig. 9.1.7.1. Rotation of a triclinic crystal by 180° in the X-ray beam, represented as rotating the Ewald sphere with a stationary crystal, projected along the rotation axis (p. 218) | html | pdf |
- Fig. 9.1.7.2. Rotation of a triclinic crystal by 135° is not sufficient to obtain totally complete data (p. 218) | html | pdf |
- Fig. 9.1.7.3. After a 90° rotation out of a required 180°, the overall completeness is higher than 50% (p. 218) | html | pdf |
- Fig. 9.1.7.4. For an orthorhombic crystal, a 90° rotation is sufficient provided the starting or final orientation is along the major axis (p. 219) | html | pdf |
- Fig. 9.1.7.5. Rotation of an orthorhombic crystal by 90° between two diagonal orientations leaves a part of the reciprocal space unmeasured (p. 219) | html | pdf |
- Fig. 9.1.7.6. For data containing an anomalous signal, when both Bijvoet mates have to be measured, 180° rotation of a triclinic crystal is not sufficient and at least an additional
![[2\theta_{\max}]](/teximages/cbch2o2/cbch2o2fi19.svg)
is required (p. 220) | html | pdf | - Fig. 9.1.7.7. Rotation by 360° leaves the part of the reciprocal space in the blind region unmeasured, since the reflections near the rotation axis do not cross the surface of the Ewald sphere (p. 220) | html | pdf |
- Fig. 9.1.7.8. Dependence of the total fraction of reflections in the blind region on the resolution for three different wavelengths: 1.54, 1 and 0.71 Å (p. 220) | html | pdf |
- Fig. 9.1.7.9. For shorter wavelengths the blind region is narrower, since the Ewald sphere is flatter (p. 220) | html | pdf |
- Fig. 9.1.7.10. If the crystal has a symmetry axis, it should be skewed from the rotation axis by at least
![[\theta_{\max}]](/teximages/cbch2o2/cbch2o2fi6.svg)
to be able to collect the reflections equivalent to those in the blind region (p. 221) | html | pdf | - Fig. 9.1.10.1. Images recorded from a crystal of lysozyme (p. 223) | html | pdf |
- Tables
- Table 9.1.1.1. Size of the unit cell and number of reflections (p. 211) | html | pdf |
- Table 9.1.7.1. Standard choice of asymmetric unit in reciprocal space for different point groups from the CCP4 program suite (p. 217) | html | pdf |
- Table 9.1.7.2. Rotation range (°) required in different crystal classes (p. 219) | html | pdf |
- Table 9.1.7.3. Space groups with alternative, non-equivalent indexing schemes (p. 221) | html | pdf |