SCALEPACK2MTZ (CCP4: Supported Program)
- converts merged scalepack output into MTZ format.
This program converts merged data from scalepack (which is part of the
DENZO package) into an MTZ format. The scalepack data file may or may not
contain anomalous data. After the conversion use
TRUNCATE to convert the Is into Fs.
Finally, CAD should be run to sort the data and put it
into the correct asymmetric unit for CCP4.
MTZ datasets and Data Harvesting
Columns in MTZ files are organised into projects, crystals and datasets.
This information is used in subsequent processing to make sensible
decisions based on which dataset a column belongs to. Project, crystal
and dataset names should be assigned using the NAME
keyword. These will be written to the
output MTZ file, and be inherited by subsequent programs.
Data harvesting also uses the
project and dataset names to write out appropriate harvest files for
is the input ASCII scalepack file. It is assumed to start with a 3-line
header, the third line containing the cell dimensions. In the absence of
anomalous data there should be 5 columns H, K, L, I and SIGI, and with
anomalous data there should be 7 columns H, K, L, I+, SIGI+, I- and SIGI-.
is the output MTZ file containing labels H, K, L, IMEAN, SIGIMEAN and if
anomalous data is present I(+), SIGI(+), I(-), SIGI(-) as well.
Available keywords are:
NAME PROJECT <pname> CRYSTAL <xname> DATASET <dname>
[Note that the keywords PNAME <pname>, XNAME <xname> and DNAME <dname>
are also available, but the NAME keyword is preferred.]
Specify the project, crystal and dataset names for the output MTZ file.
It is strongly recommended
that this information is given. Otherwise, the default project, crystal and
dataset names are "unknown", "unknown" and "unknown<ddmmyy>" respectively
(where <ddmmyy> is the date, with no spaces).
The project-name specifies a particular structure solution project, the
crystal name specifies a physical crystal contributing to that project,
and the dataset-name specifies a particular dataset obtained from that
crystal. All three should be given.
CELL <a> <b> <c> [ <alpha> <beta> <gamma> ]
The cell dimensions in Angstroms and degrees.
The angles default to 90 degrees. If this key
is omitted then the cell dimensions are taken
from the input file (normally OMIT this command).
ANOMALOUS YES | NO
Specify whether or not input file contains anomalous data.
Defaults to YES.
Monitors the <nmon>th reflection and writes it to the output stream. The
default is every 1000th reflection.
REJECT <h k l>
If specified then the specific hkl will not be written to the MTZ file.
RESOLUTION <maxres> <minres>
If specified then the all reflections outside the range will be excluded from
the MTZ file. The limits can be given in either order and in Angstrom or
SineSquared(theta)/LambdaSquared units. The default is that all reflections
All intensities and their sigmas will be scaled by <scale>. The default is
SYMMETRY <SG name|SG number>
This keyword can be given as the space group name or
number. If this keyword is not present attempt will be made to read it from
This title will become the title/history in the MTZ file.
The wavelength associated with this data. (Will become compulsory)
Terminates the keyword input. Must be last keyword.
A unix example scipt is availabe in $CEXAM/unix/runnable/