Old way of Space group determination: Difference between revisions

Old way of Space group determination (view source)

152 bytes removed , 6 December 2007

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 == Space group determination with pointless ==
-The latest and currently easiest way of going from a XDS formatted reflection file to a multi-record MTZ file (FIXME: I think this file is not suitable for further steps of structure determination) is via the [ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/prerelease/pointless.html pointless] program (see [http://dx.doi.org/10.1107/S0907444905036693 Scaling and Assessment of Data Quality, Philip Evans, Acta Cryst D 62, 72-82]):
+The latest and currently easiest way of space group determination from a XDS formatted reflection file is via the [ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/prerelease/pointless.html pointless] program (see [http://dx.doi.org/10.1107/S0907444905036693 Scaling and Assessment of Data Quality, Philip Evans, Acta Cryst D 62, 72-82]):
-  pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz
+  pointless xdsin XDS_ASCII.HKL
- pointless hklin XDS_ASCII.mtz
 From the latter pointless output, the correct space group should be deduced and CORRECT run with appropriate SPACE_GROUP_NUMBER, UNIT_CELL_PARAMETERS and REIDX.