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Simulated-1g1c: Difference between revisions
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== Preparation == | == Preparation == | ||
From visual inspection (using [[ | From visual inspection (using [[adxv]]) we realize that the first frame of each dataset looks good (diffraction to 2 A), the last bad (10 A), and there is an obvious degradation from each frame to the next. | ||
We have to get some idea about possible spacegroups first. This means processing some of the datasets. Let's choose "xtal100", the last one. | We have to get some idea about possible spacegroups first. This means processing some of the datasets. Let's choose "xtal100", the last one. | ||
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One hint towards the contents of the "crystal" is that the information about the simulated data contained the strings "1g1c". This structure is solved (in | One hint towards the contents of the "crystal" is that the information about the simulated data contained the strings "1g1c". This structure is solved (in spacegroup 19, cell axes 38.3, 78.6, 79.6) and can be found in the PDB; it contains 2 chains of 99 residues, and a chain has 2 Cys and 2 Met. Thus we assume that the simulated data may represent SeMet-SAD. Using [[ccp4:hkl2map|hkl2map]], we can easily find four sites with good CCall/CCweak: | ||
[[File:Simulated-1g1c-ccall-ccweak2.png]] | |||
[[File:Simulated-1g1c-hist2.png]] | |||
[[File:Simulated-1g1c-occ2.png]] | |||
[[File:Simulated-1g1c-contrast-vs-cycle2.png]] | |||
I also tried the poly-Ala tracing feature of shelxe: | |||
shelxe.beta - | shelxe.beta -m40 -a -q -h -s0.54 -b -i -e -n 1g1c 1g1c_fa | ||
but it traces only about 62 residues. The density looks reasonable, though. | |||
The files [ftp::/turn5.biologie.uni-konstanz.de/pub/xds-datared/1g1c/xds-simulated-1g1c-I.mtz xds-simulated-1g1c-I.mtz] and [ftp::/turn5.biologie.uni-konstanz.de/pub/xds-datared/1g1c/xds-simulated-1g1c-F.mtz xds-simulated-1g1c-F.mtz] are available. | |||