Hi
There's a way to avoid having to do this - use the "ADD" sub-keyword
when processing in Mosflm, so that the batch number for each image
data is given an offset; see
http://www.mrc-lmb.cam.ac.uk/harry/cgi-bin/keyword2.cgi?PROCESS
Both the traditional X11 gui and the new iMosflm allow you to add an
offset easily, allowing the subsequent CCP4 programs to work with
multiple MTZ files produced by Mosflm.
On 11 Jan 2008, at 09:49, Phil Evans wrote:
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]
Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre,
Hills Road, Cambridge, CB2 2QH
Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre,
Hills Road, Cambridge, CB2 2QH
