1RQW: Difference between revisions

272 bytes added ,  4 May 2008
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== SAD: Peak data alone ==
== SAD: Peak data alone ==
G. Sheldrick [[ccp4:SHELX_C/D/E#critical_parameters|recommends]]: "For iodide soaks, a good rule of thumb is to start with a number of iodide sites equal to the number of amino-acids in the asymmetric unit divided by 15." Bromine should behave similarly, so we expect roughly 14 sites.
=== manual structure solution using hkl2map and buccaneer ===
=== manual structure solution using hkl2map and buccaneer ===
The structure was "solved" using the [http://schneider.group.ifom-ieo-campus.it/hkl2map/ hkl2map] GUI. Based on the statistics
The structure was "solved" using the [http://schneider.group.ifom-ieo-campus.it/hkl2map/ hkl2map] GUI. Based on the statistics
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[[Image:1rqw-peak-self-anomCC-resolution.png]] [[Image:1rqw-peak-d"sig-resolution.png]]
[[Image:1rqw-peak-self-anomCC-resolution.png]] [[Image:1rqw-peak-d"sig-resolution.png]]


I decided to use 3.3 Å as a suitable cutoff for solving the substructure, and to let SHELXD search for 20 Br atoms (just a guess!). SHELXD then found a convincing solution:
I decided to use 3.3 Å as a suitable cutoff for solving the substructure, and to let SHELXD search for 20 Br atoms. SHELXD then found a convincing solution:


[[Image:1rqw-peak-ccall-ccweak.png]] [[Image:1rqw-peak-histogram-ccall.png]] [[Image:1rqw-peak-occupancy.png]]
[[Image:1rqw-peak-ccall-ccweak.png]] [[Image:1rqw-peak-histogram-ccall.png]] [[Image:1rqw-peak-occupancy.png]]
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