International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

International Tables for Crystallography (2006). Vol. F, ch. 25.2, pp. 733-734   | 1 | 2 |

Section 25.2.9.2.3. XSCALE

W. Kabscht*

25.2.9.2.3. XSCALE

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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[link] ), 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.








































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