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→Round 1: processing the data, and determining the space group
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and feed this to pointless: | and feed this to pointless: | ||
pointless xdsin temp.ahkl | pointless xdsin temp.ahkl | ||
which tells us | |||
<pre> | <pre> | ||
Scores for each symmetry element | Scores for each symmetry element | ||
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</pre> | </pre> | ||
Based on the P4(2)2(1)2 suggestion, we may try to modify the header of XSCALE.INP to | Based on the P4(2)2(1)2 suggestion, we may try to modify the header of XSCALE.INP to | ||
<pre> | |||
SPACE_GROUP_NUMBER= 94 | SPACE_GROUP_NUMBER= 94 | ||
UNIT_CELL_CONSTANTS= 79.1 79.1 38.3 90 90 90 | UNIT_CELL_CONSTANTS= 79.1 79.1 38.3 90 90 90 | ||
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FRIEDEL'S_LAW=TRUE | FRIEDEL'S_LAW=TRUE | ||
REIDX=0 1 0 0 0 0 1 0 1 0 0 0 | REIDX=0 1 0 0 0 0 1 0 1 0 0 0 | ||
where the last line takes care of the shuffling of axes into the order k,l,h, and obtain | </pre> | ||
where the last line takes care of the shuffling of axes into the order k,l,h, , and obtain | |||
<pre> | <pre> | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | ||
| Line 151: | Line 153: | ||
xscale_isocluster -dim 2 -clu 2 temp.ahkl | xscale_isocluster -dim 2 -clu 2 temp.ahkl | ||
gives | gives | ||
<pre> | |||
psi= 0.1692468 nhalo= 0 | psi= 0.1692468 nhalo= 0 | ||
cluster: 1 center: 2 elements: 51 core: 51 halo: 0 | cluster: 1 center: 2 elements: 51 core: 51 halo: 0 | ||
cluster: 2 center: 6 elements: 49 core: 49 halo: 0 | cluster: 2 center: 6 elements: 49 core: 49 halo: 0 | ||
</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. | ||
coot iso.pdb | coot iso.pdb | ||