Pointless crystallography

  • Pointless scores all the possible Laue groups consistent with the crystal class, which is based on cell dimension restraints.
    It does this by matching potential symmetry equivalent reflections.
    For chiral systems, the Laue group uniquely implies the point group.
Pointless scores all the possible Laue groups consistent with the crystal class, which is based on cell dimension restraints.DESCRIPTIONDescription of functionsKEYWORDED INPUT

Synopsis

pointless [-c[opy]] [[HKLIN] foo_in.mtz][XDSIN foo_in.HKL] [SCAIN foo_in.HKL] [HKLREFreference_file.mtz] [XYZIN reference_coords

Description

Pointlessscores all the possible Laue groups consistent with the crystalclass, which is based on cell dimension restraints

Description of Functions

1. Determination of Laue groupand space group (LAUEGROUP mode). This mode is the default, if no HKLREFfile is specified

keyworded Input - Description

Keywords are: ACCEPT, ALLOW, ASSUMESAMEINDEXING, BLANK, CELL,CENTRE, CHOOSE, COPY,EXCLUDE, HKLIN, HKLOUT,HKLREF, ISIGLIMIT

Inputand Output Files

HKLIN The file or files containing the testdataset

References

P.R.Evans, Scaling and assessment of data quality, Acta Cryst. D62, 72-82 (2006)

Examples

Simple usage, all defaults (mode Lauegroup): pointless[hklin] <filename.mtz> With reference dataset (mode alternative): pointless hklrefamph_I

Release Notes

1.2.14 For XDS input, flag as bad PKratio (= 99

How does pointless scale work?

This can be performed with the program POINTLESS

The scaling program then puts all the measurements on a common scale, averages measurements of symmetry-related reflections (using the symmetry determined previously) and produces many statistics that provide the first important measures of data quality

How does pointless score all the possible Laue groups?

DESCRIPTION Pointless scores all the possible Laue groups consistent with the crystal class, which is based on cell dimension restraints

It does this by matching potential symmetry equivalent reflections

For chiral systems, the Laue group uniquely implies the point group


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