Section 25.2.9.2.3.  XSCALE

XSCALE accepts one or more files of type XDS.HKL, NORMAL.HKL or ANOMAL.HKL, as obtained from data processing with XDS or merged output files from DENZO (see Chapter 11.4 ), determines scaling factors for the reflection intensities, merges symmetry-equivalent observations into a unique set, and reports data completeness and quality in the file XSCALE.LP. The desired program action is specified in the file XSCALE.INP. It consists of a definition of shells used for analysing the resolution dependency of data quality and completeness, space-group number and cell constants, and one line for each set of input reflections. Each set has a file name, type identifier, a resolution window for accepting data, a weighting factor for the standard deviation of the reflection intensity, a decision constant for accepting Bijvoet pairs, a number controlling the degree of smoothness of the scaling function and an optional file name for specifying the output file.

Problem : All reflections beyond the highest shell specified for analysing the resolution dependency of data quality and completeness will be ignored regardless of the resolution window given for each data set.