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2QVO.xds: Difference between revisions
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→SHELXC/D/E structure solution
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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. Here, we generate XDSCONV.INP (a trick is to use MERGE=TRUE, for some reason the results are better that way) and run xdsconv and | This is done in a subdirectory of the XDS data reduction directory. Here, we generate XDSCONV.INP (a trick is to use MERGE=TRUE, for some reason the results are better that way) and run xdsconv and [[ccp4com:SHELX_C/D/E|SHELXC]]: | ||
#!/bin/csh -f | #!/bin/csh -f | ||
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shelxd j_fa | shelxd j_fa | ||
This gives best CC All/Weak of 35.61 / 26.03 . Next we run G. Sheldrick's beta-Version of | This gives best CC All/Weak of 35.61 / 26.03 . Next we run G. Sheldrick's beta-Version of [[ccp4com:SHELX_C/D/E|SHELXE]] Version 2009/4: | ||
shelxe.beta -a6 -q | shelxe.beta j j_fa -a6 -q -h -s0.55 -m20 -b | ||
Some important lines in the output: | Some important lines in the output: | ||
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For completeness, we run the inverse hand: | For completeness, we run the inverse hand: | ||
shelxe.beta -a6 -q | shelxe.beta j j_fa -a6 -q -h -s0.55 -m20 -b -i | ||
but of course this gives much worse statistics. | but of course this gives much worse statistics. | ||