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Space group determination: Difference between revisions
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== Influencing the selection by XDS == | == Influencing the selection by XDS == | ||
=== | === parameters === | ||
The automatic choice is influenced by a number of decision constants that may be put into XDS.INP but which have defaults as indicated below: | The automatic choice is influenced by a number of decision constants that may be put into XDS.INP but which have defaults as indicated below: | ||
* MAX_CELL_AXIS_ERROR= 0.03 ! relative deviation of unconstrained cell axes from those constrained by lattice symmetry | * MAX_CELL_AXIS_ERROR= 0.03 ! relative deviation of unconstrained cell axes from those constrained by lattice symmetry | ||
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* MAX_FAC_Rmeas= 2.0 ! factor to multiply the lowest R<sub>meas</sub> with to still be acceptable | * MAX_FAC_Rmeas= 2.0 ! factor to multiply the lowest R<sub>meas</sub> with to still be acceptable | ||
The user may experiment with adjusting these values to make the automatic mode of space group determination more successful. | The user may experiment with adjusting these values to make the automatic mode of space group determination more successful. For example, if the crystal diffracts weakly, all R<sub>meas</sub> values will be high and no valid decision can be made. In this case, I suggest to use e.g. | ||
TEST_RESOLUTION_RANGE= 50.0 10.0 | |||
=== alternative indexing === | === alternative indexing === | ||