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Update README.md
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rlkingston authored Jun 12, 2022
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(2) Providing an estimate of the solvent fraction of the crystal.

The solvent fraction is generally estimated via analysis of crystal packing density (e.g. with the CCP4 program MATTHEWS_COEFF). If there is uncertainty about the solvent fraction, it is better to **underestimate** this quantity. If the solvent fraction is overestimated, *ab initio* phase determination will certainly fail (setting the solvent fraction too high is inconsistent with the solution, while setting it too low is consistent with the solution).
The solvent fraction is generally estimated via analysis of crystal packing density (e.g. with the CCP4 program MATTHEWS_COEFF). If there is uncertainty about the solvent fraction, it is better to **underestimate** this quantity. If the solvent fraction is overestimated, *ab initio* phase determination will certainly fail (setting the solvent fraction too high is inconsistent with the solution, while setting it too low remains consistent with the solution).

For computational efficiency, the program breaks the problem of *ab initio* phase determination into two stages; initial approximation of the molecular envelope at low resolution, followed by subsequent phase determination using all of the data. At both stages, the algorithm is initiated with many different and random phase sets, which are evolved subject the constraints. A clustering procedure is used to identify consistent results across multiple runs, which are then averaged to generate consensus envelopes or phase sets. **The emergence of highly consistent phase sets is diagnostic of success**.

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