Mergethermo.log
From cctbx_xfel
Revision as of 20:41, 20 August 2014 by Nicksauter (Talk | contribs)
Statistics for all reflections
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<asu <obs
Bin Resolution Range Completeness redun> redun> n_meas <I> <I/sig(I)>
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1 -1.0000 - 4.5243 [2246/2248] 866.81 867.58 1948580 202876 117.243
2 4.5243 - 3.5909 [2110/2110] 671.77 671.77 1417428 289809 114.316
3 3.5909 - 3.1370 [2061/2061] 492.63 492.63 1015313 158684 68.555
4 3.1370 - 2.8501 [2053/2053] 353.59 353.59 725927 97270 45.710
5 2.8501 - 2.6458 [2045/2045] 208.36 208.36 426089 65996 29.253
6 2.6458 - 2.4898 [2009/2009] 103.62 103.62 208182 46263 17.383
7 2.4898 - 2.3651 [2036/2036] 50.74 50.74 103299 40246 11.969
8 2.3651 - 2.2622 [2008/2008] 23.37 23.37 46931 37160 7.934
9 2.2622 - 2.1751 [1983/2000] 9.70 9.79 19408 35280 4.880
10 2.1751 - 2.1000 [1417/2009] 2.03 2.87 4071 53121 3.055
All [19968/20579] 287.44 296.24 5915228 106838 44.865
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SUMMARY: For 19958 reflections, got slope 1.077633, correlation 0.913466
Statistics for reflections where I > 0
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<asu <obs
Bin Resolution Range Completeness redun> redun> n_meas <I> <I/sig(I)>
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1 -1.0000 - 4.5243 [2246/2248] 670.81 671.41 1507984 202876 117.243
2 4.5243 - 3.5909 [2110/2110] 496.25 496.25 1047087 289809 114.316
3 3.5909 - 3.1370 [2061/2061] 349.81 349.81 720949 158684 68.555
4 3.1370 - 2.8501 [2053/2053] 247.79 247.79 508704 97270 45.710
5 2.8501 - 2.6458 [2045/2045] 145.45 145.45 297453 65996 29.253
6 2.6458 - 2.4898 [2009/2009] 71.56 71.56 143768 46263 17.383
7 2.4898 - 2.3651 [2036/2036] 35.51 35.51 72304 40246 11.969
8 2.3651 - 2.2622 [2007/2008] 16.72 16.72 33567 37160 7.934
9 2.2622 - 2.1751 [1956/2000] 7.10 7.26 14196 35280 4.880
10 2.1751 - 2.1000 [1273/2009] 1.55 2.44 3110 53121 3.055
All [19796/20579] 211.34 219.70 4349122 106838 44.865
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OUTPUT FILES
(will use final unit cell edges 93.1423 93.1423 130.735)
Anomalous and mean data:
/reg/data/ana13/cxi/cxi84914/scratch/nksauter/merge/e157/thermonoanom_2tli_s0_mark0.mtz
Final data:
Miller array info: None
Observation type: xray.intensity
Type of data: double, size=19673
Type of sigmas: double, size=19673
Number of Miller indices: 19673
Anomalous flag: False
Unit cell: (93.1423, 93.1423, 130.735, 90, 90, 120)
Space group: P 61 2 2 (No. 178)
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Bin Resolution Range # images
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1 -1.0000 - 4.5243 17273
2 4.5243 - 3.5909 16438
3 3.5909 - 3.1370 15326
4 3.1370 - 2.8501 12900
5 2.8501 - 2.6458 10580
6 2.6458 - 2.4898 8524
7 2.4898 - 2.3651 6628
8 2.3651 - 2.2622 5071
9 2.2622 - 2.1751 3646
10 2.1751 - 2.1000 1752
All 17273
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Recalculating after reindexing the new data with h,k,l
(it is necessary to pick which indexing choice gives the sensible CC iso):
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fobs,sigfobs iobs
fobs,sigfobs xray.amplitude
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iobs,sigiobs iobs
iobs,sigiobs xray.intensity
-------------------------------
iobs,sigiobs iobs
iobs,sigiobs xray.intensity
-------------------------------
iobs,sigiobs iobs
iobs,sigiobs xray.intensity
23955
20207
19673
20207
19190
20207
19200
20207
-------------------------------
C.C. iso is 87.2% on 18600 indices
C.C. int is 89.9% on 18717 indices
Table of Scaling Results:
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CC CC R R Scale Scale
Bin Resolution Range Completeness int N iso N int iso int iso
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1 -1.0000 - 4.5243 [2213/2215] 93.8% 2213 89.1% 2143 19.2% 36.1% 0.973 0.312
2 4.5243 - 3.5909 [2058/2058] 90.2% 2058 91.4% 1983 20.0% 32.8% 0.963 0.457
3 3.5909 - 3.1370 [2033/2033] 88.2% 2033 88.7% 1944 23.1% 36.7% 0.944 0.428
4 3.1370 - 2.8501 [2013/2013] 86.4% 2013 87.8% 1916 23.7% 35.8% 0.943 0.471
5 2.8501 - 2.6458 [2001/2001] 81.3% 2001 87.9% 1890 29.6% 34.9% 0.934 0.454
6 2.6458 - 2.4898 [1993/1993] 71.5% 1993 83.8% 1872 37.9% 38.3% 0.868 0.446
7 2.4898 - 2.3651 [1982/1983] 66.2% 1982 79.1% 1850 47.2% 40.5% 0.858 0.478
8 2.3651 - 2.2622 [1953/1974] 36.5% 1953 69.3% 1835 65.3% 46.1% 0.664 0.486
9 2.2622 - 2.1751 [1725/1971] 24.0% 1725 51.5% 1796 77.5% 57.5% 0.475 0.534
10 2.1751 - 2.1000 [ 746/1965] 19.6% 746 30.4% 1371 88.7% 76.8% 0.335 0.562
All 89.9% 18717 87.2% 18600 29.3% 41.6% 0.959 0.370
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CCint is the CC-1/2 defined by Diedrichs; correlation between odd/even images.
Similarly, Scale int and R int are the scaling factor and scaling R factor between odd/even images.
"iso" columns compare the whole XFEL dataset to the isomorphous reference.
