Mergethermo005.log

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] 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
----------------------------------------------------------------------------------

SUMMARY: For 20140 reflections, got slope 1.077104, correlation 0.915630


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] 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
----------------------------------------------------------------------------------


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

------------------------------
Bin  Resolution Range # images
------------------------------
  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
------------------------------
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
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:

---------------------------------------------------------------------------------------
                                      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] 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
---------------------------------------------------------------------------------------
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.