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Reciprocal Space Asymmetric Units

The following table lists the reciprocal space asymmetric units for all the space groups handled by TNT. The unique portion of the data for a space group is determined by the lattice class, the point group, and sometimes, the orientation.

There are two levels of description. First a box is defined. If you give the reflections in this box you will have all the data you need, but some reflections might be redundant. The conditions listed to the right of the box definition specify a more restricted collection of data, where every reflection is unique.

When a TNT program calculates structure factors it will produce a data set filling the full box. Some of the reflections in this box will be redundant. Any TNT program calculating a map from Fourier coefficients will ignore these redundant data points. When a data set is passed through the correct script command only the unique reflections remain. Since any refinement calculation only uses reflections that occur in both FO and FC the extra reflections in FC will have no effect.




Dale Edwin Tronrud
Thu Jul 6 23:24:57 PDT 2000