2QVO.xds: Difference between revisions

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==SHELXC/D/E structure solution==
==SHELXC/D/E structure solution==


This is done in a subdirectory of the XDS data reduction directory (of dataset "1" or "2"). Here, we use a script to generate XDSCONV.INP (I used MERGE=TRUE, sometimes the results are better that way), run [[XDSCONV|xdsconv]] and [[ccp4com:SHELX_C/D/E|SHELXC]].  
This is done in a subdirectory of the XDS data reduction directory (of dataset "1" or "2"). Here, we use a script to generate XDSCONV.INP (I used MERGE=TRUE, sometimes the results are better that way; update Sep 2011: the [[ccp4com:SHELX_C/D/E#Obtaining_the_SHELX_programs|beta-test version of SHELXC]] fixes this problem, so MERGE=FALSE would be preferable since it gives more statistics output), run [[XDSCONV|xdsconv]] and [[ccp4com:SHELX_C/D/E|SHELXC]].  
<pre>
<pre>
#!/bin/csh -f
#!/bin/csh -f
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and then
and then
  shelxd j_fa
  shelxd j_fa
The "FIND 3" needs a comment: the sequence has 4 Met and 1 Cys, but we don't expect to find the N-terminal Met. Since SHELXD always searches for more atoms than specified, we might as well tell it to try and locate 3 sulfurs.


This gives best CC All/Weak of 37.28 / 21.38 for dataset 1, and best CC All/Weak of 37.89 / 23.80 for dataset 2.  
This gives best CC All/Weak of 37.28 / 21.38 for dataset 1, and best CC All/Weak of 37.89 / 23.80 for dataset 2.  
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==Availability==
==Availability==
* [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2qvo/xds-2qvo-1-1_360-F.mtz] - amplitudes  for frames 1-360 of dataset 1.
* [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-1-1_360-F.mtz] - amplitudes  for frames 1-360 of dataset 1.
* [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2qvo/xds-2qvo-1-1_360-I.mtz] - intensities for frames 1-360 of dataset 1.
* [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-1-1_360-I.mtz] - intensities for frames 1-360 of dataset 1.
* [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2qvo/xds-2qvo-2-1_180-F.mtz] - amplitudes  for frames 1-180 of dataset 2.
* [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_180-F.mtz] - amplitudes  for frames 1-180 of dataset 2.
* [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2qvo/xds-2qvo-2-1_180-I.mtz] - intensities for frames 1-180 of dataset 2.
* [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_180-I.mtz] - intensities for frames 1-180 of dataset 2.
* [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2qvo/xds-2qvo-2-1_360-F.mtz] - amplitudes  for frames 1-360 of dataset 2.
* [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_360-F.mtz] - amplitudes  for frames 1-360 of dataset 2.
* [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2qvo/xds-2qvo-2-1_360-I.mtz] - intensities for frames 1-360 of dataset 2.
* [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_360-I.mtz] - intensities for frames 1-360 of dataset 2.


As you can see, all these files are in the same directory [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2qvo/]. I put there the XDS_ASCII.HKL files and SHELXD/SHELXE result files as well.
As you can see, all these files are in the same directory [https://{{SERVERNAME}}/pub/xds-datared/2qvo/]. I put there the XDS_ASCII.HKL files and SHELXD/SHELXE result files as well.