There is an (possibly) easier way now in pre-release
1) Download & install (manually) from the CCP4 pre-release site the
program "pointless" and the ccp4i task interface
2) Use the "Find or Match Laue Group" option (under "Data Reduction")
to open the interface window to the program Pointless
This will allow input of multiple MTZ files (or indeed files from XDS
& Scalepack), check them for consistent indexing if appropriate, and
enforce unique batch numbers (a long-standing irritation).
By default it will try to determine the Laue group & space group, but
it can also match space group & indexing with a reference file, or
just sort the files together (replacing sortmtz).
3) Put the output (HKLOUT) file into Scala ("Scale and Merge
intensities" task)
Note that Pointless (& Scala) are still (!) under development, and the
versions in the next CCP4 release (or indeed pre-release) will be
updates of these versions. Latest versions of Pointless & Scala are
also available from ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/
Phil
On 11 Jan 2008, at 05:40, Roger Rowlett wrote:
Huiying Li wrote:
I tried to scale, using SCALA through CCP4i GUI, three blocks of
data collected with one crystal (3 mtz files output from MOSFLM).
The GUI has only one MTZ input slot. Which program can be used to
combine the 3 unmerged mtz files together? CAD refused to handle
these raw mtz files.
Thanks in advance for any help.
Huiying
Using the CCP4 GUI, employ the following steps:
1. Open a Sort/Modify/Combine job and renumber your data sets (reset
batch numbers option). A simple method is to add 1000 to the batch
numbers for one data set and 2000 to the batch numbers for the
second data set (assuming you have less than 999 frames of data
output from MOSFLM.)
2. Open another Sort/Modify/Combine job and combine the renumbered
MTZ files into one merged file. Click on Add File to add additional
renumbered batches from step 1. Each batch of reflections will now
have unique batch numbers.
3. Open a Scale and Merge Intensities task window. Select as your
input the sorted and combined file output from step 2. In the Define
Datasets section, choose Combine All Input Datasets into a Single
Output Dataset. You can convert the scaled intensities to structure
factors by checking the appropriate box. The combined datasets will
not have monotonically varying R(merge) values across batches
(1-1000, 1001-2000, 2001-3000) becuase of discontinuities in the
data. However the merged datasets should have good overall
statistics if appropriate for merging.
Cheers,
--
------------------------------------------------------------------------
Roger S. Rowlett
Professor
Colgate University Presidential Scholar
Department of Chemistry
Colgate University
13 Oak Drive
Hamilton, NY 13346
tel: (315)-228-7245
ofc: (315)-228-7395
fax: (315)-228-7935
email: [EMAIL PROTECTED]
