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SHELX C/D/E: Difference between revisions
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This involves the solution of the thaumatin structure using the above 1.55 Å data as native and 2.0 Å CuK data from a quick iodide soak. SIRAS usually gives the best results for iodide soaks, but it is also possible in this case to use SIR (change ‘SIRA’ to ‘SIR’) or iodine SAD (change ‘SIRA’ to ‘SAD’). <br> | This involves the solution of the thaumatin structure using the above 1.55 Å data as native and 2.0 Å CuK data from a quick iodide soak. SIRAS usually gives the best results for iodide soaks, but it is also possible in this case to use SIR (change ‘SIRA’ to ‘SIR’) or iodine SAD (change ‘SIRA’ to ‘SAD’). <br> | ||
<font face="Courier New"><b> | <font face="Courier New"><b> | ||
shelxc thaui <<EOF<br> | shelxc thaui <<EOF<br> | ||
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SHELXE has following modes of action (xx and yy are filename stems):<br> | SHELXE has following modes of action (xx and yy are filename stems):<br> | ||
<font face="Courier New"><b> | <font face="Courier New"><b> | ||
shelxe xx [reads xx.hkl and xx.ins, phases from atoms]<br> | shelxe xx [reads xx.hkl and xx.ins, phases from atoms]<br> | ||
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== Phasing and density modification with SHELXE | == Phasing and density modification with SHELXE == | ||
SHELXE normally requires a few command line switches, e.g.<br> | SHELXE normally requires a few command line switches, e.g.<br> | ||
<font face="Courier New"><b> | <font face="Courier New"><b> | ||
shelxe xx yy -m20 -s0.45 -h8 -b<br></b> </font> | shelxe xx yy -m20 -s0.45 -h8 -b<br></b> </font> | ||