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By John N. Abelson, Melvin I. Simon, Charles W. Carter Jr., Robert M. Sweet

Macromolecular Crystallography, half B is the''linch-pin''of the continuing revolution in structural biology. some time past decade, basic alterations of approximately each technical point of constitution choice through X-ray diffraction have taken position. The contributions of this quantity and its spouse Volume 276 emphasize the revision and extension of statistical instruments that underly all stages of constitution selection, the sensible and conceptual effect of synchrotron radiation, horizon phase-determination equipment, and automatic automation.

Key Features
* Horizon tools for section determination
* constitution construction, refinement, and analysis
* research of static diffraction styles and a number of diffraction styles recorded as a functionality of time
* accent software program for manipulating, archiving, studying, and featuring structures
* Documentation of built-in software program programs containing the instruments wanted for constitution answer

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A33, 800 (1977). 21A. T. Brtinger, Acta Crystallogr. A46, 46 (1990). z2E. E. Castellano, G. Oliva, and J. Navaza, J. Appl. Crystallogr. 25, 281 (1992). 23G. H. Stout and L. H. Jensen, "X-Ray Structure Determination: A Practical Guide," p. 280. John Wiley & Sons, New York, 1989. a b Rotation axis FIG. 4. [3] NONCRYSTALLOGRAPHIC SYMMETRY AVERAGING 29 # # I I t t Rotation axis FIG. 4. s, operators from heavy-atom positions. (a) Proper local twofold symmetry, with one pair of heavy-atom positions: the location and orientation of the local axis of symmetry are not defined.

Initial S I R phases were computed using data from a single mercury derivative, and had a m e a n phase error of 70 °. Self-rotation function calculations showed the presence of local 222 symmetry, although, as seen previously, these computations do not allow a test for translation components along the local twofold axes. The local symmetry was assumed to be 222 at this stage, and this was supported by the locations of the heavy-atom sites. The molecular envelope was generated from the SIR m a p by computing a correlation function-based map, 24 leading to an inflated solvent content of 45%.

A. Hendrickson and E. E. Lattman, Acta Crystallogr. B26, 136 (1970). 36 W. A. Hendrickson, Acta Crystallogr. B27, 1472 (1971). a 5~ "i J/ m J FIG. 7. : ~ ~ 37 ° FIG. 7. Effects of map scaling by histogram-mapping techniques. 5 A. (b) Threefold averaged electron density obtained starting from the averaged map shown in (a). s, difference in the protein regions of the two maps. 5-A resolution map to that of the higher resolution map. 0tr level. that of the phases used to generate the initial electron-density distribution.

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