Mergethermo.log

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Statistics for all reflections

----------------------------------------------------------------------------------
                                     <asu   <obs
Bin  Resolution Range  Completeness redun> redun>  n_meas   <I>    <I/sig(I)>
----------------------------------------------------------------------------------
  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
----------------------------------------------------------------------------------

SUMMARY: For 19958 reflections, got slope 1.077633, correlation 0.913466


Statistics for reflections where I > 0

----------------------------------------------------------------------------------
                                     <asu   <obs
Bin  Resolution Range  Completeness redun> redun>  n_meas   <I>    <I/sig(I)>
----------------------------------------------------------------------------------
  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
----------------------------------------------------------------------------------


################################################################################
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)

------------------------------
Bin  Resolution Range # images
------------------------------
  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
------------------------------
Recalculating after reindexing the new data with h,k,l
     (it is necessary to pick which indexing choice gives the sensible CC iso):
-------------------------------
fobs,sigfobs iobs
fobs,sigfobs xray.amplitude
-------------------------------
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:

---------------------------------------------------------------------------------------
                                      CC            CC            R     R   Scale Scale
Bin  Resolution Range  Completeness  int     N     iso     N     int   iso   int   iso
---------------------------------------------------------------------------------------
  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
---------------------------------------------------------------------------------------
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.