Re: [ccp4bb] scale data with multiple MTZ files

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: crystallization robot
From: Kendall Nettles knettles {- at -} SCRIPPS {- dot -} EDU
Date: 2008-01-10

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Subject: Re: Sulfate ion on 2-fold axis
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2008-01-11

Subject: Re: scale data with multiple MTZ files
From: Roger Rowlett rrowlett {- at -} MAIL {- dot -} COLGATE {- dot -} EDU
Date: 2008-01-10

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
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CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: crystallization robot
From: Kendall Nettles knettles {- at -} SCRIPPS {- dot -} EDU
Date: 2008-01-10

Next message:
Subject: Re: Sulfate ion on 2-fold axis
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2008-01-11