Mergethermo005.log
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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] 968.23 969.09 2176571 200578 145.415
2 4.5243 - 3.5909 [2110/2110] 754.10 754.10 1591143 288910 143.880
3 3.5909 - 3.1370 [2061/2061] 554.03 554.03 1141864 164139 88.154
4 3.1370 - 2.8501 [2053/2053] 405.38 405.38 832251 99901 59.382
5 2.8501 - 2.6458 [2045/2045] 241.23 241.23 493321 67634 38.255
6 2.6458 - 2.4898 [2009/2009] 121.16 121.16 243418 47958 23.104
7 2.4898 - 2.3651 [2036/2036] 60.30 60.30 122770 40792 15.842
8 2.3651 - 2.2622 [2008/2008] 28.19 28.19 56611 37472 10.619
9 2.2622 - 2.1751 [1992/2000] 11.96 12.01 23924 33460 6.424
10 2.1751 - 2.1000 [1524/2009] 2.57 3.39 5164 48111 3.913
All [20084/20579] 324.94 332.95 6687037 106772 56.646
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SUMMARY: For 20140 reflections, got slope 1.077104, correlation 0.915630
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] 751.49 752.16 1689358 200578 145.415
2 4.5243 - 3.5909 [2110/2110] 558.27 558.27 1177945 288910 143.880
3 3.5909 - 3.1370 [2061/2061] 394.79 394.79 813670 164139 88.154
4 3.1370 - 2.8501 [2053/2053] 284.62 284.62 584331 99901 59.382
5 2.8501 - 2.6458 [2045/2045] 168.69 168.69 344977 67634 38.255
6 2.6458 - 2.4898 [2009/2009] 83.82 83.82 168385 47958 23.104
7 2.4898 - 2.3651 [2036/2036] 42.21 42.21 85930 40792 15.842
8 2.3651 - 2.2622 [2008/2008] 20.19 20.19 40533 37472 10.619
9 2.2622 - 2.1751 [1975/2000] 8.71 8.82 17429 33460 6.424
10 2.1751 - 2.1000 [1409/2009] 1.97 2.81 3959 48111 3.913
All [19952/20579] 239.40 246.92 4926517 106772 56.646
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################################################################################
OUTPUT FILES
(will use final unit cell edges 93.1437 93.1437 130.739)
Anomalous and mean data:
/reg/data/ana13/cxi/cxi84914/scratch/nksauter/merge/e157_trial005/thermonoanom_2tli_s0_mark0.mtz
Final data:
Miller array info: None
Observation type: xray.intensity
Type of data: double, size=19809
Type of sigmas: double, size=19809
Number of Miller indices: 19809
Anomalous flag: False
Unit cell: (93.1437, 93.1437, 130.739, 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 19544
2 4.5243 - 3.5909 18620
3 3.5909 - 3.1370 17389
4 3.1370 - 2.8501 14915
5 2.8501 - 2.6458 12292
6 2.6458 - 2.4898 10005
7 2.4898 - 2.3651 7897
8 2.3651 - 2.2622 6158
9 2.2622 - 2.1751 4482
10 2.1751 - 2.1000 2193
All 19544
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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
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iobs,sigiobs iobs
iobs,sigiobs xray.intensity
-------------------------------
iobs,sigiobs iobs
iobs,sigiobs xray.intensity
23955
20207
19809
20207
19367
20207
19401
20207
-------------------------------
C.C. iso is 88.2% on 18713 indices
C.C. int is 90.7% on 18959 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] 94.2% 2213 89.2% 2143 18.5% 35.9% 0.970 0.310
2 4.5243 - 3.5909 [2058/2058] 89.4% 2058 91.4% 1983 19.5% 33.2% 0.964 0.455
3 3.5909 - 3.1370 [2033/2033] 90.8% 2033 89.8% 1944 20.3% 35.5% 0.966 0.462
4 3.1370 - 2.8501 [2014/2014] 87.8% 2014 88.9% 1916 22.2% 35.2% 0.948 0.494
5 2.8501 - 2.6458 [2001/2001] 83.4% 2001 87.9% 1891 27.1% 34.3% 0.940 0.465
6 2.6458 - 2.4898 [1993/1993] 76.8% 1993 85.3% 1872 34.2% 36.7% 0.893 0.476
7 2.4898 - 2.3651 [1982/1982] 64.5% 1982 81.2% 1849 44.5% 39.3% 0.860 0.488
8 2.3651 - 2.2622 [1962/1974] 45.6% 1962 68.4% 1836 59.4% 45.1% 0.759 0.500
9 2.2622 - 2.1751 [1821/1973] 30.8% 1821 56.8% 1808 73.4% 54.0% 0.519 0.538
10 2.1751 - 2.1000 [ 882/1963] 15.7% 882 32.7% 1471 89.8% 74.5% 0.295 0.565
All 90.7% 18959 88.2% 18713 27.5% 41.4% 0.961 0.373
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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.