LSCALE -: the new normalization, scaling and absorption correction program in the Daresbury Laue software suite

被引:96
作者
Arzt, S
Campbell, JW
Harding, MM
Hao, Q
Helliwell, JR
机构
[1] Univ Liverpool, Dept Chem, Liverpool L69 3BX, Merseyside, England
[2] CLRC Daresbury Lab, Warrington WA4 4AD, Cheshire, England
[3] Univ Edinburgh, Inst Cell & Mol Biol, Edinburgh EH9 3JR, Midlothian, Scotland
[4] De Montfort Univ, Dept Appl Phys, Leicester LE1 9BH, Leics, England
[5] Univ Manchester, Dept Chem, Struct Chem Sect, Manchester M13 9PL, Lancs, England
关键词
D O I
10.1107/S0021889898015350
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A new program in the Daresbury Laue software suite has been developed for the scaling and normalization of Laue intensity data, to yield fully corrected structure amplitudes. Previously available routines have been improved, and additional options for refinement, control and statistical diagnostic output provided. A new feature, namely a wavelength- and position-dependent absorption correction that models a two-dimensional surface derived from the Laue data alone, is discussed in detail; it is tested on simulated and real data, and the improvement in data quality is demonstrated. The wavelength normalization function is now able, when sufficiently redundant experimental data are available, to model fine details such as the features arising from the modification of the incident intensity spectrum by a platinum mirror in the beamline optics A full data set for tetragonal lysozyme is processed with the new program, and extensive statistical output is given.
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页码:554 / 562
页数:9
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