2,684
edits
1RQW: Difference between revisions
Jump to navigation
Jump to search
→manual structure solution using hkl2map and buccaneer
| Line 21: | Line 21: | ||
== SAD: Peak data alone == | == SAD: Peak data alone == | ||
=== 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 structure was "solved" using the [http://schneider.group.ifom-ieo-campus.it/hkl2map/ hkl2map] GUI. Based on the statistics | ||
Resl. Inf - 8.0 - 6.0 - 5.0 - 4.0 - 3.5 - 3.0 - 2.6 - 2.4 - 2.2 - 2.0 - 1.80 | |||
N(data) 346 425 519 1144 1119 1964 2834 2163 3043 4326 6351 | |||
Chi-sq 0.71 1.08 0.44 1.03 1.17 1.06 1.06 1.09 1.10 1.08 1.10 | |||
I/sig 47.4 41.8 45.5 50.7 46.1 36.0 22.6 15.4 12.0 8.0 4.1 | |||
%Complete 94.8 98.6 99.0 99.5 99.6 99.6 99.8 99.8 99.8 99.8 99.6 | |||
<d"/sig> 3.13 2.58 2.13 1.90 1.52 1.36 1.16 1.04 0.96 0.91 0.85 | |||
CC(anom) 79.0 78.5 67.1 61.1 45.6 32.4 23.2 15.1 9.0 3.8 -3.6 | |||
[[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]] | ||