Pointless

The pointless program (see Scaling and Assessment of Data Quality, Philip Evans, Acta Cryst D 62, 72-82) serves to identify space group possibilities from unmerged data.

The newest version may be obtained from ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ . HTML documentation is at http://www.ccp4.ac.uk/html/pointless.html

Typical usage for space group determination is

pointless xdsin XDS_ASCII.HKL

Typical usage for converting to multi-record MTZ file (for scaling with SCALA) is

pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz

(the -copy option does not seem to be required for the latest versions)

More complicated operations may be scripted:

#!/bin/csh -f
pointless <<eof
xdsin XDS_ASCII.HKL
centre
eof

will make an R-factor search for the correct origin.

See also:

xprep

Space group determination

Scaling with SCALA