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[[File:1g1c-94.png]] | [[File:1g1c-94.png]] | ||
(If the space group were correct, the result of xscale_isocluster should look similar to this: | |||
[[File:Lyso-xscale-isocluster.png]] | |||
which is from a lysozyme SSX data collection performed at the SLS; outliers are labelled. In this case, the data are truely tetragonal.) | |||
We must now investigate whether the data have lower than tetragonal symmetry. | We must now investigate whether the data have lower than tetragonal symmetry. | ||
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cluster: 2 center: 6 elements: 49 core: 49 halo: 0 | cluster: 2 center: 6 elements: 49 core: 49 halo: 0 | ||
</pre> | </pre> | ||
and prepares XSCALE.1.INP (and XSCALE.2.INP) for further use. | and prepares XSCALE.1.INP (and XSCALE.2.INP) for further use (these two files collect the differently, but internally-consistently indexed XDS_ASCII.HKL files). | ||
coot iso.pdb | coot iso.pdb | ||
shows | shows | ||
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[[File:Coot.png]] | [[File:Coot.png]] | ||
and thus reveals two well separated clouds | and thus reveals two well separated clouds, corresponding to the two possible indexing modes of the data in space group 19. | ||
Using XSCALE.1.INP with its 51 XDS_ASCII.HKL, and FRIEDEL'S_LAW=TRUE, we get | Using XSCALE.1.INP with its 51 XDS_ASCII.HKL, and FRIEDEL'S_LAW=TRUE, we get | ||
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== Round 2: using the REFERENCE_DATA_SET == | == Round 2: using the REFERENCE_DATA_SET == | ||
The processing script integrate.rc is changed a bit, to a) use the REFERENCE_DATA_SET, b) prevent adjustment of variances by CORRECT (this should be done by XSCALE) , c) allow some radiation damage | The processing script integrate.rc is changed a bit, to a) use the REFERENCE_DATA_SET, b) prevent adjustment of variances by CORRECT (this should be done by XSCALE) , c) allow some radiation damage correction in XSCALE: | ||
<pre> | <pre> | ||
#!/bin/bash -f | #!/bin/bash -f | ||