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DENZO and SCALEPACK
International Tables for Crystallography (2012). Vol. F, ch. 11.4, pp. 282-295 [ doi:10.1107/97809553602060000833 ]
... detector manufacturer, K is an operator scaling pixels to millimetres, D is a detector-specific distortion function, and B is the ... for their contribution to error estimates. Specific radiation-induced damage (Borek et al., 2007, 2010) is approached differently, as it is ... SCALEPACK can also refine, by Tikhonov-stabilized least-squares methods (Borek et al., 2010), multiple structure-factor components contributing to ...
HKL-2000 and HKL-3000
International Tables for Crystallography (2012). Vol. F, Section 11.4.12, pp. 292-294 [ doi:10.1107/97809553602060000833 ]
HKL-2000 and HKL-3000 11.4.12. HKL-2000 and HKL-3000 DENZO and SCALEPACK form the numerical processing core of the HKL package. These programs can be used directly by editing commands in input scripts, but most of the time they are run through HKL-2000 and its more expanded version ...
Detector diagnostics
International Tables for Crystallography (2012). Vol. F, Section 11.4.11, p. 292 [ doi:10.1107/97809553602060000833 ]
Detector diagnostics 11.4.11. Detector diagnostics The HKL package has a number of tools that can detect possible detector or experimental setup problems (Otwinowski & Minor, 1997; Otwinowski et al., 2003). Visual inspection of the image may provide only a very rough estimate of data quality. A check of the analogue-to ...
Merging and signal validation
International Tables for Crystallography (2012). Vol. F, Section 11.4.10.3, p. 292 [ doi:10.1107/97809553602060000833 ]
... the most likely remaining source of error is non-isomorphism (Borek et al., 2007, 2010). References Borek, D., Cymborowski, M., Machius, M., Minor, W. & Otwinowski, Z. (2010) ...
[more results from section 11.4.10 in volume F]
Global refinement or post refinement
International Tables for Crystallography (2012). Vol. F, Section 11.4.9, p. 291 [ doi:10.1107/97809553602060000833 ]
Global refinement or post refinement 11.4.9. Global refinement or post refinement The process of refining crystal parameters using the combined reflection intensity measurements is known as global refinement or post refinement (Rossmann, 1979; Evans, 1993). The implementation of this method in SCALEPACK allows for separate refinement of the orientation of ...
Stabilization of scaling parameters based on prior knowledge
International Tables for Crystallography (2012). Vol. F, Section 11.4.8.2, pp. 290-291 [ doi:10.1107/97809553602060000833 ]
Stabilization of scaling parameters based on prior knowledge 11.4.8.2. Stabilization of scaling parameters based on prior knowledge The unknown parameters in equation (11.4.8.4) are estimated with various level of uncertainty depending on the multiplicity of observations and how symmetry-equivalent reflections are related to each other. Potentially, this may result in ...
[more results from section 11.4.8 in volume F]
Integration of diffraction maxima by profile fitting
International Tables for Crystallography (2012). Vol. F, Section 11.4.7, p. 289 [ doi:10.1107/97809553602060000833 ]
Integration of diffraction maxima by profile fitting 11.4.7. Integration of diffraction maxima by profile fitting To accurately integrate diffraction peaks, the spot position has to be predicted accurately. Each integration program has its own procedure for predicting and fitting diffraction profiles. In DENZO, profile-shape prediction is defined by a weighted ...
Detector distortions
International Tables for Crystallography (2012). Vol. F, Section 11.4.6.3, p. 289 [ doi:10.1107/97809553602060000833 ]
Detector distortions 11.4.6.3. Detector distortions The design of detectors results in pixels not being positioned on an exact square or rectangular grid. A correct understanding of the detector distortions is essential to accurate positional refinement. The types of distortions are detector-specific. The primary sources of error include misalignment of the ...
[more results from section 11.4.6 in volume F]
Refinement and calibration
International Tables for Crystallography (2012). Vol. F, Section 11.4.5.12, p. 288 [ doi:10.1107/97809553602060000833 ]
Refinement and calibration 11.4.5.12. Refinement and calibration Both the refinement and calibration procedures determine the properties of the instrument. The principal difference between refinement and calibration is that calibration is performed with data not obtained during the current diffraction experiment, and refinement uses data obtained during the current diffraction experiment. DENZO ...
[more results from section 11.4.5 in volume F]
Beam-2[theta]
International Tables for Crystallography (2012). Vol. F, Section 11.4.4.4, p. 285 [ doi:10.1107/97809553602060000833 ]
... manager to assess the significance of these indications. References Gewirth, D. (2003). HKL Manual. 6th ed. HKL Research, Charlottesville, USA. ...
[more results from section 11.4.4 in volume F]
International Tables for Crystallography (2012). Vol. F, ch. 11.4, pp. 282-295 [ doi:10.1107/97809553602060000833 ]
... detector manufacturer, K is an operator scaling pixels to millimetres, D is a detector-specific distortion function, and B is the ... for their contribution to error estimates. Specific radiation-induced damage (Borek et al., 2007, 2010) is approached differently, as it is ... SCALEPACK can also refine, by Tikhonov-stabilized least-squares methods (Borek et al., 2010), multiple structure-factor components contributing to ...
HKL-2000 and HKL-3000
International Tables for Crystallography (2012). Vol. F, Section 11.4.12, pp. 292-294 [ doi:10.1107/97809553602060000833 ]
HKL-2000 and HKL-3000 11.4.12. HKL-2000 and HKL-3000 DENZO and SCALEPACK form the numerical processing core of the HKL package. These programs can be used directly by editing commands in input scripts, but most of the time they are run through HKL-2000 and its more expanded version ...
Detector diagnostics
International Tables for Crystallography (2012). Vol. F, Section 11.4.11, p. 292 [ doi:10.1107/97809553602060000833 ]
Detector diagnostics 11.4.11. Detector diagnostics The HKL package has a number of tools that can detect possible detector or experimental setup problems (Otwinowski & Minor, 1997; Otwinowski et al., 2003). Visual inspection of the image may provide only a very rough estimate of data quality. A check of the analogue-to ...
Merging and signal validation
International Tables for Crystallography (2012). Vol. F, Section 11.4.10.3, p. 292 [ doi:10.1107/97809553602060000833 ]
... the most likely remaining source of error is non-isomorphism (Borek et al., 2007, 2010). References Borek, D., Cymborowski, M., Machius, M., Minor, W. & Otwinowski, Z. (2010) ...
[more results from section 11.4.10 in volume F]
Global refinement or post refinement
International Tables for Crystallography (2012). Vol. F, Section 11.4.9, p. 291 [ doi:10.1107/97809553602060000833 ]
Global refinement or post refinement 11.4.9. Global refinement or post refinement The process of refining crystal parameters using the combined reflection intensity measurements is known as global refinement or post refinement (Rossmann, 1979; Evans, 1993). The implementation of this method in SCALEPACK allows for separate refinement of the orientation of ...
Stabilization of scaling parameters based on prior knowledge
International Tables for Crystallography (2012). Vol. F, Section 11.4.8.2, pp. 290-291 [ doi:10.1107/97809553602060000833 ]
Stabilization of scaling parameters based on prior knowledge 11.4.8.2. Stabilization of scaling parameters based on prior knowledge The unknown parameters in equation (11.4.8.4) are estimated with various level of uncertainty depending on the multiplicity of observations and how symmetry-equivalent reflections are related to each other. Potentially, this may result in ...
[more results from section 11.4.8 in volume F]
Integration of diffraction maxima by profile fitting
International Tables for Crystallography (2012). Vol. F, Section 11.4.7, p. 289 [ doi:10.1107/97809553602060000833 ]
Integration of diffraction maxima by profile fitting 11.4.7. Integration of diffraction maxima by profile fitting To accurately integrate diffraction peaks, the spot position has to be predicted accurately. Each integration program has its own procedure for predicting and fitting diffraction profiles. In DENZO, profile-shape prediction is defined by a weighted ...
Detector distortions
International Tables for Crystallography (2012). Vol. F, Section 11.4.6.3, p. 289 [ doi:10.1107/97809553602060000833 ]
Detector distortions 11.4.6.3. Detector distortions The design of detectors results in pixels not being positioned on an exact square or rectangular grid. A correct understanding of the detector distortions is essential to accurate positional refinement. The types of distortions are detector-specific. The primary sources of error include misalignment of the ...
[more results from section 11.4.6 in volume F]
Refinement and calibration
International Tables for Crystallography (2012). Vol. F, Section 11.4.5.12, p. 288 [ doi:10.1107/97809553602060000833 ]
Refinement and calibration 11.4.5.12. Refinement and calibration Both the refinement and calibration procedures determine the properties of the instrument. The principal difference between refinement and calibration is that calibration is performed with data not obtained during the current diffraction experiment, and refinement uses data obtained during the current diffraction experiment. DENZO ...
[more results from section 11.4.5 in volume F]
Beam-2[theta]
International Tables for Crystallography (2012). Vol. F, Section 11.4.4.4, p. 285 [ doi:10.1107/97809553602060000833 ]
... manager to assess the significance of these indications. References Gewirth, D. (2003). HKL Manual. 6th ed. HKL Research, Charlottesville, USA. ...
[more results from section 11.4.4 in volume F]
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