CCP4 Roadmaps
DATA REDUCTION
DATA PROCESSING AND REDUCTION
The plain rectangular boxes represent
tasks as in the
CCP4 Graphical User Interface , the steps to take for data reduction.
The stippled rectangular boxes represent external programs. 'Convert to MTZ & Standardise' is not
part of the
Data Reduction module in the Interface;
it is part of the
Reflection Data Utilities module .
The ellipsoids represent the input and output to and from the various tasks. Some data processing
is required before CCP4 programs can be used, hence the stippling of the 'X-ray diffraction data'
ellipsoid.
Auxiliary CCP4 programs used in these tasks
CAD
Collect and sort crystallographic reflection data from several files
CROSSEC
Interpolate X-ray cross sections and compute anomalous scattering factors
F2MTZ
Convert at formatted reflection file to MTZ format
FREERFLAG
Tag each reflection in an MTZ file with a flag for cross-validation
REBATCH
Alters batch numbers in unmerged MTZ file
REINDEX
Reindex or change symmetry of unmerged or merged MTZ file (can also be done with COMBAT/SORTMTZ/SCALEPACK etc. )
ROTAPREP
Produce an MTZ file in multirecord form suitable for input to SCALA (superseded by COMBAT)
TRACER
Lattice TRAnsformation and CEll Reduction to analyse for other possible unit cells
WILSON
Wilson plot to determine scale factor / temperature factor (also incorporated into TRUNCATE)
MADNES data
ABSURD
Initial processing of intensity files from MADNES (can be used for DENZO data, too)
UNDUPL
Remove duplicates from MADNES data, after ABSURD
Other non-CCP4 programs
Crystal
Twinning Server
Merohedral Crystal Twinning Server - forms interface to twinning test
Further reading
CCP4i Documentation on Data Processing
Reindexing
Twinning
FreerUnique
Introduction to Hemihedral Twinning
CCP4 Program Documentation