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1RQW: Difference between revisions
→SAD: Inflection data alone
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This is of course much more difficult, because the anomalous data are weaker (and as this is the second dataset collected from the crystal maybe there is already a little bit of radiation damage). | This is of course much more difficult, because the anomalous data are weaker (and as this is the second dataset collected from the crystal maybe there is already a little bit of radiation damage). | ||
This is evident from the SHELXC 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) 346 427 519 1142 1123 1972 2830 2173 3043 4340 6339 | |||
<I/sig> 54.8 48.4 52.4 56.6 51.2 40.6 26.0 18.1 13.9 9.4 4.8 | |||
%Complete 94.8 98.6 99.0 99.5 99.6 99.6 99.8 99.8 99.8 99.8 99.8 | |||
<d"/sig> 2.59 2.18 1.86 1.58 1.29 1.18 1.04 0.95 0.91 0.88 0.81 | |||
[[Image:1rqw-inf-d"-sig.png]] [[Image:1rqw-inf-i-sig.png]] | [[Image:1rqw-inf-d"-sig.png]] [[Image:1rqw-inf-i-sig.png]] | ||
This time I tried to solve the substructure at 3.6 A resolution, again 20 sites - | |||
[[Image:1rqw-inf-ccall-ccweak.png]] [[Image:1rqw-inf-ccall-patfom.png]] [[Image:1rqw-inf-ccall-try.png]] | [[Image:1rqw-inf-ccall-ccweak.png]] [[Image:1rqw-inf-ccall-patfom.png]] [[Image:1rqw-inf-ccall-try.png]] | ||
[[Image:1rqw-inf-histogram-ccall.png]] [[Image:1rqw-inf-occupancy-peak.png]] | [[Image:1rqw-inf-histogram-ccall.png]] [[Image:1rqw-inf-occupancy-peak.png]] | ||
SHELXE was run with 53.5% solvent: | |||
[[Image:1rqw-inf-contrast-cycle.png]] [[Image:1rqw-inf-connectivity.png]] [[Image:1rqw-inf-ccmap-resolution.png]] | [[Image:1rqw-inf-contrast-cycle.png]] [[Image:1rqw-inf-connectivity.png]] [[Image:1rqw-inf-ccmap-resolution.png]] | ||