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==Variant script (xds_generate_all)==
 
==Variant script (xds_generate_all)==
This script includes some minor modifications of the Generate_XDS.INP script - for instance, it tells the user the energy, as well as the wavelength of the X-rays, and gives the user the beam center in mm as well as pixels - useful when switching between HKL2000, MOSFLM and XDS.
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This script includes some minor modifications of the Generate_XDS.INP script - for instance, it tells the user the energy, as well as the wavelength of the X-rays, and gives the user the beam center in mm as well as pixels - values that may be useful when switching between HKL2000, MOSFLM and XDS.
    
It also generates two executable shell scripts in the same directory as XDS.INP.
 
It also generates two executable shell scripts in the same directory as XDS.INP.
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The second of these scripts, xds_to_ccp4.sh, will take XDS_ASCII.HKL and generate a CCP4-format MTZ file, containing anomalous data (as F(+)/F(-) and DANO/SigDANO) and a test set of 5% of reflections for calculation of the free R-factor. It will also generate an unmerged SHELX format HKL file, for input into SHELXC/D/E (e.g. via the HKL2MAP GUI).
 
The second of these scripts, xds_to_ccp4.sh, will take XDS_ASCII.HKL and generate a CCP4-format MTZ file, containing anomalous data (as F(+)/F(-) and DANO/SigDANO) and a test set of 5% of reflections for calculation of the free R-factor. It will also generate an unmerged SHELX format HKL file, for input into SHELXC/D/E (e.g. via the HKL2MAP GUI).
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Both these shell scripts can by installed system wide by transferring them to a directory in your path, for example the directory containing your XDS binaries.
    
Here is the script:
 
Here is the script:
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