2,684
edits
Old way of Space group determination: Difference between revisions
Jump to navigation
Jump to search
m
Old way of Space group determination (view source)
Revision as of 15:21, 3 December 2007
, 3 December 2007no edit summary
mNo edit summary |
mNo edit summary |
||
| Line 1: | Line 1: | ||
== 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]): | |||
pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz | |||
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. | |||
== Space group determination within XDS == | |||
Space group determination can be done within [[XDS]] by following these steps: | Space group determination can be done within [[XDS]] by following these steps: | ||
* an initial data reduction in P1, using SPACE_GROUP_NUMBER=0 (or even omitting that line) | * an initial data reduction in P1, using SPACE_GROUP_NUMBER=0 (or even omitting that line) | ||