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find $PWD/../wedge* -name XDS_ASCII.HKL | awk '{print "INPUT_FILE=",$0;print "NBATCH=1 CORRECTIONS=DECAY"}' >> XSCALE.INP | find $PWD/../wedge* -name XDS_ASCII.HKL | awk '{print "INPUT_FILE=",$0;print "NBATCH=1 CORRECTIONS=DECAY"}' >> XSCALE.INP | ||
</pre> | </pre> | ||
we obtain in P1 | |||
<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 58: | Line 58: | ||
total 256616 81419 86791 93.8% 54.3% 51.3% 243147 1.43 64.0% 64.6* 0 0.788 17331 | total 256616 81419 86791 93.8% 54.3% 51.3% 243147 1.43 64.0% 64.6* 0 0.788 17331 | ||
</pre> | </pre> | ||
and feed this to pointless: | |||
pointless xdsin temp.ahkl | pointless xdsin temp.ahkl | ||
| Line 108: | Line 107: | ||
</pre> | </pre> | ||
Based on the P4(2)2(1)2 suggestion, we may try to modify the header of XSCALE.INP to | |||
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 | ||
| Line 115: | Line 114: | ||
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> | <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 143: | Line 142: | ||
total 256446 11815 11855 99.7% 64.9% 51.6% 256436 3.61 66.5% 97.9* 1 0.910 9805 | total 256446 11815 11855 99.7% 64.9% 51.6% 256436 3.61 66.5% 97.9* 1 0.910 9805 | ||
</pre> | </pre> | ||
Analysis with | |||
xscale_isocluster -dim 2 -clu 2 temp.ahkl | xscale_isocluster -dim 2 -clu 2 temp.ahkl | ||
yields a iso.pdb which is | yields a iso.pdb which is not at all a single cluster; it is a severely elongated single cloud. We must now investigate whether the data have lower than tetragonal symmetry. | ||
XSCALEing with | XSCALEing with | ||
SPACE_GROUP_NUMBER=16 | SPACE_GROUP_NUMBER=16 | ||
| Line 187: | Line 187: | ||
1.80 7927 1570 1701 92.3% 104.8% 225.2% 7811 0.70 116.1% 42.6* -5 0.425 785 | 1.80 7927 1570 1701 92.3% 104.8% 225.2% 7811 0.70 116.1% 42.6* -5 0.425 785 | ||
total 130885 22874 23173 98.7% 38.3% 41.0% 130103 2.77 42.1% 92.0* 3 0.703 13546 | total 130885 22874 23173 98.7% 38.3% 41.0% 130103 2.77 42.1% 92.0* 3 0.703 13546 | ||
</pre> | |||
At this point, we run | At this point, we run | ||
xdscc12 -w XSCALE.1.HKL | grep ^a | sort -nk6 | xdscc12 -w XSCALE.1.HKL | grep ^a | sort -nk6 | ||
| Line 232: | Line 232: | ||
79.10 to 1.80 - Resolution range in file, used for systematic absence check | 79.10 to 1.80 - Resolution range in file, used for systematic absence check | ||
</pre> | </pre> | ||
thus we now know the spacegroup. | |||
== Round 2: using the REFERENCE_DATA_SET == | == Round 2: using the REFERENCE_DATA_SET == | ||
| Line 296: | Line 297: | ||
total 256288 42935 43227 99.3% 13.4% 14.0% 255575 11.63 14.6% 99.6* 21* 0.975 19321 | total 256288 42935 43227 99.3% 13.4% 14.0% 255575 11.63 14.6% 99.6* 21* 0.975 19321 | ||
</pre> | </pre> | ||
The structure can now easily be solved with hkl2map | The structure can now easily be solved with hkl2map! | ||