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Figure 3
Comparison of predicted average intensity (line) with simulated average intensity (points). The crystal is equivalent to that used for Fig. 2[link], except that the two copies differ by a rotation of 2° around the x axis and an r.m.s. coordinate difference of 0.5 Å. Each point (corresponding to a 00l reflection) is obtained by carrying out 1000 simulations in which 200 atoms are generated randomly within the spherical envelope of the first molecule (centred on the origin); the second copy is then generated by perturbing these atomic positions followed by rotation and translation. The points for the first-order and second-order reflections are omitted because the assumptions behind the Wilson (1949BB24) distribution are violated when the Bragg spacings are large compared with the size of the molecular envelope.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 69| Part 2| February 2013| Pages 176-183
https://doi.org/10.1107/S0907444912045374
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