TY - JOUR
T1 - Diffraction data analysis in the presence of radiation damage
AU - Borek, Dominika
AU - Cymborowski, Marcin
AU - MacHius, Mischa
AU - Minor, Wladek
AU - Otwinowski, Zbyszek
PY - 2010
Y1 - 2010
N2 - In macromolecular crystallography, the acquisition of a complete set of diffraction intensities typically involves a high cumulative dose of X-ray radiation. In the process of data acquisition, the irradiated crystal lattice undergoes a broad range of chemical and physical changes. These result in the gradual decay of diffraction intensities, accompanied by changes in the macroscopic organization of crystal lattice order and by localized changes in electron density that, owing to complex radiation chemistry, are specific for a particular macromolecule. The decay of diffraction intensities is a well defined physical process that is fully correctable during scaling and merging analysis and therefore, while limiting the amount of diffraction, it has no other impact on phasing procedures. Specific chemical changes, which are variable even between different crystal forms of the same macromolecule, are more difficult to predict, describe and correct in data. Appearing during the process of data collection, they result in gradual changes in structure factors and therefore have profound consequences in phasing procedures. Examples of various combinations of radiation-induced changes are presented and various considerations pertinent to the determination of the best strategies for handling diffraction data analysis in representative situations are discussed.
AB - In macromolecular crystallography, the acquisition of a complete set of diffraction intensities typically involves a high cumulative dose of X-ray radiation. In the process of data acquisition, the irradiated crystal lattice undergoes a broad range of chemical and physical changes. These result in the gradual decay of diffraction intensities, accompanied by changes in the macroscopic organization of crystal lattice order and by localized changes in electron density that, owing to complex radiation chemistry, are specific for a particular macromolecule. The decay of diffraction intensities is a well defined physical process that is fully correctable during scaling and merging analysis and therefore, while limiting the amount of diffraction, it has no other impact on phasing procedures. Specific chemical changes, which are variable even between different crystal forms of the same macromolecule, are more difficult to predict, describe and correct in data. Appearing during the process of data collection, they result in gradual changes in structure factors and therefore have profound consequences in phasing procedures. Examples of various combinations of radiation-induced changes are presented and various considerations pertinent to the determination of the best strategies for handling diffraction data analysis in representative situations are discussed.
KW - Experimental phasing
KW - Radiation-induced specific changes
KW - Relative B factor
KW - Scaling B factor
KW - Synchrotron radiation
UR - http://www.scopus.com/inward/record.url?scp=77950801803&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77950801803&partnerID=8YFLogxK
U2 - 10.1107/S0907444909040177
DO - 10.1107/S0907444909040177
M3 - Article
C2 - 20382996
AN - SCOPUS:77950801803
SN - 0907-4449
VL - 66
SP - 426
EP - 436
JO - Acta Crystallographica Section D: Biological Crystallography
JF - Acta Crystallographica Section D: Biological Crystallography
IS - 4
ER -