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</pre> | </pre> | ||
SPACE_GROUP_NUMBER= 94 | |||
UNIT_CELL_CONSTANTS= 79.1 79.1 38.3 90 90 90 | |||
OUTPUT_FILE=temp.ahkl | |||
SAVE_CORRECTION_IMAGES=FALSE | |||
FRIEDEL'S_LAW=TRUE | |||
REIDX=0 1 0 0 0 0 1 0 1 0 0 0 | |||
<pre> | |||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | |||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano | |||
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | |||
8.03 2978 167 167 100.0% 53.6% 45.8% 2978 5.94 55.1% 99.2* 22 1.190 76 | |||
5.68 5488 274 274 100.0% 54.0% 46.1% 5488 6.12 55.4% 97.0* 20 0.915 175 | |||
4.64 6976 338 338 100.0% 55.4% 46.1% 6976 6.25 57.0% 99.1* 15 0.983 237 | |||
4.01 8069 390 390 100.0% 57.5% 46.3% 8069 6.01 59.0% 93.7* 8 0.991 294 | |||
3.59 9191 440 440 100.0% 63.9% 46.7% 9191 5.80 65.5% 89.2* 3 1.071 338 | |||
3.28 10239 474 474 100.0% 63.8% 47.0% 10239 5.85 65.4% 89.4* 4 1.119 375 | |||
3.03 11037 511 511 100.0% 66.0% 47.5% 11037 5.33 67.6% 91.7* 3 1.068 412 | |||
2.84 12014 547 547 100.0% 69.6% 49.1% 12014 4.80 71.2% 82.2* -1 1.092 447 | |||
2.68 12698 580 580 100.0% 72.2% 51.0% 12698 4.34 73.9% 83.8* -7 0.969 478 | |||
2.54 13360 612 612 100.0% 73.5% 54.1% 13360 3.98 75.3% 73.4* 4 1.025 511 | |||
2.42 14299 642 642 100.0% 76.8% 58.2% 14299 3.59 78.6% 57.0* 6 1.016 545 | |||
2.32 14827 667 667 100.0% 77.8% 62.3% 14827 3.38 79.6% 70.3* 1 0.924 563 | |||
2.23 15588 698 698 100.0% 79.5% 64.6% 15588 3.22 81.3% 64.9* -1 0.914 597 | |||
2.15 15888 705 705 100.0% 79.3% 68.0% 15888 3.23 81.1% 52.5* -5 0.882 614 | |||
2.07 16867 754 754 100.0% 82.7% 74.7% 16867 2.92 84.6% 50.1* 3 0.920 647 | |||
2.01 16847 754 754 100.0% 86.1% 77.3% 16847 2.73 88.1% 47.6* -3 0.839 658 | |||
1.95 17842 799 799 100.0% 90.4% 86.7% 17842 2.47 92.4% 49.3* 1 0.822 696 | |||
1.89 18095 810 811 99.9% 96.8% 101.2% 18095 2.21 99.1% 44.6* -4 0.773 707 | |||
1.84 18633 829 829 100.0% 106.4% 126.3% 18633 1.90 108.9% 39.6* -6 0.730 736 | |||
1.80 15510 824 863 95.5% 118.1% 151.4% 15500 1.46 121.2% 32.3* 2 0.688 699 | |||
total 256446 11815 11855 99.7% 64.9% 51.6% 256436 3.61 66.5% 97.9* 1 0.910 9805 | |||
</pre> | |||
xscale_isocluster -dim 2 -clu 2 temp.ahkl | |||
yields a iso.pdb which is far from a single cluster; it is a severely elongated single cloud. We must now investigate whether the data have lower than tetragonal symmetry. | |||
XSCALEing with | |||
SPACE_GROUP_NUMBER=19 | |||
UNIT_CELL_CONSTANTS=38.3 79.1 79.1 90 90 90 | |||
gives a new temp.ahkl, with orthorhombic symmetry. | |||
xscale_isocluster -dim 2 -clu 2 temp.ahkl | |||
gives | |||
psi= 0.1692468 nhalo= 0 | |||
cluster: 1 center: 2 elements: 51 core: 51 halo: 0 | |||
cluster: 2 center: 6 elements: 49 core: 49 halo: 0 | |||
and prepares XSCALE.1.INP (and XSCALE.2.INP for further use. | |||
coot iso.pdb | |||
shows | |||
thus two well separated clouds. | |||
Using XSCALE.1.INP with its 51 XDS_ASCII.HKL, and changing !INCLUDE RESOLUTION_RANGE= 0 0 to FRIEDEL'S_LAW=TRUE, we get | |||
<pre> | |||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | |||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano | |||
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | |||
8.03 1493 297 306 97.1% 11.8% 23.7% 1467 6.04 13.0% 98.2* 52* 0.662 123 | |||
5.68 2829 514 521 98.7% 18.9% 24.2% 2796 5.98 20.9% 96.1* 26* 0.778 258 | |||
4.64 3576 638 646 98.8% 23.3% 24.2% 3554 6.07 25.7% 93.3* 12 0.829 346 | |||
4.01 4140 748 756 98.9% 28.2% 24.5% 4105 5.84 31.0% 89.4* -5 0.818 418 | |||
3.59 4735 838 852 98.4% 30.9% 25.0% 4709 5.72 33.9% 86.7* 5 0.983 470 | |||
3.28 5268 912 921 99.0% 34.7% 25.8% 5228 5.52 38.0% 85.9* 0 1.005 533 | |||
3.03 5664 982 994 98.8% 37.8% 27.4% 5634 4.90 41.4% 82.1* 4 1.031 563 | |||
2.84 6114 1065 1068 99.7% 40.4% 31.7% 6082 4.13 44.4% 82.5* 5 0.963 613 | |||
2.68 6486 1127 1133 99.5% 44.5% 37.2% 6450 3.54 48.9% 74.8* 1 0.824 644 | |||
2.54 6819 1188 1197 99.2% 48.2% 44.6% 6784 3.01 53.0% 70.4* 1 0.816 709 | |||
2.42 7278 1249 1259 99.2% 51.9% 54.7% 7249 2.56 56.9% 70.6* 4 0.751 756 | |||
2.32 7595 1297 1304 99.5% 55.9% 63.4% 7555 2.26 61.5% 58.5* 4 0.729 809 | |||
2.23 7943 1361 1371 99.3% 57.8% 66.4% 7903 2.16 63.3% 63.5* -3 0.687 844 | |||
2.15 8093 1375 1385 99.3% 60.1% 75.4% 8054 2.03 65.9% 66.7* 3 0.664 860 | |||
2.07 8561 1476 1482 99.6% 64.8% 88.3% 8512 1.76 71.1% 53.0* 7 0.640 914 | |||
2.01 8613 1473 1482 99.4% 68.3% 95.8% 8570 1.60 74.9% 60.6* -1 0.628 928 | |||
1.95 9048 1566 1571 99.7% 73.1% 112.2% 9004 1.41 80.2% 56.7* -3 0.571 966 | |||
1.89 9236 1580 1593 99.2% 82.6% 142.1% 9204 1.19 90.8% 56.3* -5 0.504 1000 | |||
1.84 9467 1618 1631 99.2% 92.8% 180.0% 9432 0.96 101.9% 43.2* 4 0.467 1007 | |||
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 | |||