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Scaling with SCALA (or better: aimless)

1,194 bytes added, 12:46, 22 November 2007
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Another way of going from a XDS formatted reflection file to a MTZ file is via the [http://www.ccp4.ac.uk/prerelease_page.php#pointless pointless] program by [ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ Phil Evans]:
 
Scaling and Assessment of Data Quality, Philip Evans, Acta Cryst D 62, 72-82.
 
(see also "[ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/prerelease/runningpointlessandscala.pdf Running Pointless and Scala]").
 
pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz
 
The advantage of this route is, that the batch headers of the resulting MTZ file are correct - [http://www.ccp4.ac.uk/dist/html/combat.html COMBAT] doesn't seem to write complete and accurate headers. If one then needs to edit the batch information in this file, the CCP4 program [http://www.ccp4.ac.uk/dist/html/rebatch.html REBATCH] can be used (optional):
 
rebatch hklin XDS_ASCII.mtz hklout XDS_ASCII_rebatch.mtz <<end_ip
BATCH ALL START 1001
BATCH ALL PNAME Lysozyme XNAME Hg-Soak DNAME peak
end_ip
 
sortmtz hklout sortmtz.mtz <<end_ip
H K L M/ISYM BATCH
XDS_ASCII_rebatch.mtz
end_ip
 
Note: another program to work with those multi-record MTZ files is [http://www.ccp4.ac.uk/dist/html/reindex.html REINDEX].

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