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(New page: == XDS.INP == !JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT JOB=INTEGRATE CORRECT ! for this experiment: ORGX= 1536 ORGY= 1536 DETECTOR_DISTANCE=420 OSCILLATION_RANG...)
 
mNo edit summary
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== XDS.INP ==
== XDS.INP ==


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== CORRECT.LP ==
== CORRECT.LP ==
  ***** CORRECT *****  (VERSION  December 6, 2007)            27-Feb-2008
  ***** CORRECT *****  (VERSION  December 6, 2007)            27-Feb-2008
 
  INPUT PARAMETER VALUES
  INPUT PARAMETER VALUES
  ----------------------
  ----------------------
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  CORRECTIONS= DECAY MODULATION ABSORPTION
  CORRECTIONS= DECAY MODULATION ABSORPTION
  REFERENCE_DATA_SET=
  REFERENCE_DATA_SET=
 
  *****  4 EQUIVALENT POSITIONS IN SPACE GROUP # 19 *****
  *****  4 EQUIVALENT POSITIONS IN SPACE GROUP # 19 *****
 
     If x',y',z' is an equivalent position to x,y,z, then
     If x',y',z' is an equivalent position to x,y,z, then
         x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0
         x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0
         y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0
         y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0
         z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0
         z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0
 
     #    1  2  3  4    5  6  7  8    9 10 11 12
     #    1  2  3  4    5  6  7  8    9 10 11 12
     1    1  0  0  0    0  1  0  0    0  0  1  0
     1    1  0  0  0    0  1  0  0    0  0  1  0
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     3    1  0  0  6    0 -1  0  6    0  0 -1  0
     3    1  0  0  6    0 -1  0  6    0  0 -1  0
     4  -1  0  0  0    0  1  0  6    0  0 -1  6
     4  -1  0  0  0    0  1  0  6    0  0 -1  6
 
  NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL"      1
  NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL"      1
 
 
   93203 REFLECTIONS ON FILE "INTEGRATE.HKL"
   93203 REFLECTIONS ON FILE "INTEGRATE.HKL"
       0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE      1 ...      90
       0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE      1 ...      90
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       4 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL"
       4 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL"
   93169 REFLECTIONS ACCEPTED
   93169 REFLECTIONS ACCEPTED
 
 
 
  ******************************************************************************
  ******************************************************************************
   REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES
   REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES
  ******************************************************************************
  ******************************************************************************
 
 
  REFINED PARAMETERS:  DISTANCE BEAM ORIENTATION CELL AXIS
  REFINED PARAMETERS:  DISTANCE BEAM ORIENTATION CELL AXIS
  USING  39648 INDEXED SPOTS
  USING  39648 INDEXED SPOTS
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  E.S.D. OF CELL PARAMETERS  2.7E-01 2.5E-01 3.0E-01 0.0E+00 0.0E+00 0.0E+00
  E.S.D. OF CELL PARAMETERS  2.7E-01 2.5E-01 3.0E-01 0.0E+00 0.0E+00 0.0E+00
  SPACE GROUP NUMBER    19
  SPACE GROUP NUMBER    19
 
 
  THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES:
  THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES:
  SPACE_GROUP_NUMBER=  19
  SPACE_GROUP_NUMBER=  19
  UNIT_CELL_CONSTANTS=    91.91    92.50  119.60  90.000  90.000  90.000
  UNIT_CELL_CONSTANTS=    91.91    92.50  119.60  90.000  90.000  90.000
 
 
  ******************************************************************************
  ******************************************************************************
         MEAN INTENSITY AS FUNCTION OF SPINDLE POSITION WITHIN DATA IMAGE
         MEAN INTENSITY AS FUNCTION OF SPINDLE POSITION WITHIN DATA IMAGE
  ******************************************************************************
  ******************************************************************************
 
  This statistics could serve as a diagnostic tool for detecting
  This statistics could serve as a diagnostic tool for detecting
  shutter problems (suggested by Kay Diederichs).
  shutter problems (suggested by Kay Diederichs).
  Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP.
  Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP.
  ===> Selected : PATCH_SHUTTER_PROBLEM=FALSE
  ===> Selected : PATCH_SHUTTER_PROBLEM=FALSE
 
  INTERVAL = Angular interval in units of the oscillation range
  INTERVAL = Angular interval in units of the oscillation range
             covered by a data image.
             covered by a data image.
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  FACTOR  = Correction factor applied to intensities;
  FACTOR  = Correction factor applied to intensities;
             INTENSITY(overall)/INTENSITY(interval)
             INTENSITY(overall)/INTENSITY(interval)
 
   INTERVAL    NUMBER      INTENSITY      FACTOR
   INTERVAL    NUMBER      INTENSITY      FACTOR
  -0.05  0.05      9154      1012.987      1.008
  -0.05  0.05      9154      1012.987      1.008
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   0.75  0.85      9125      1008.072      1.013
   0.75  0.85      9125      1008.072      1.013
   0.85  0.95      9372        979.219      1.043
   0.85  0.95      9372        979.219      1.043
 
  -0.05  0.95    93169      1021.500      1.000
  -0.05  0.95    93169      1021.500      1.000
 
 
  ******************************************************************************
  ******************************************************************************
           CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION
           CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION
  ******************************************************************************
  ******************************************************************************
 
  RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
  RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
  OUTPUT FILE: XDS_ASCII.HKL
  OUTPUT FILE: XDS_ASCII.HKL
 
  THE CALCULATIONS ASSUME        FRIEDEL'S_LAW= TRUE
  THE CALCULATIONS ASSUME        FRIEDEL'S_LAW= TRUE
  TOTAL NUMBER OF CORRECTION FACTORS DEFINED      360
  TOTAL NUMBER OF CORRECTION FACTORS DEFINED      360
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  CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.947
  CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.947
  NUMBER OF CYCLES CARRIED OUT                      4
  NUMBER OF CYCLES CARRIED OUT                      4
 
  CORRECTION FACTORS for visual inspection with VIEW DECAY.pck
  CORRECTION FACTORS for visual inspection with VIEW DECAY.pck
  INPUT_FILE=INTEGRATE.HKL
  INPUT_FILE=INTEGRATE.HKL
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  YMIN= 0.00051 YMAX= 0.12721 NYBIN=  20
  YMIN= 0.00051 YMAX= 0.12721 NYBIN=  20
  NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746
  NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746
 
 
  ******************************************************************************
  ******************************************************************************
   CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE
   CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE
  ******************************************************************************
  ******************************************************************************
 
  RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
  RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
  OUTPUT FILE: XDS_ASCII.HKL
  OUTPUT FILE: XDS_ASCII.HKL
 
  THE CALCULATIONS ASSUME        FRIEDEL'S_LAW= TRUE
  THE CALCULATIONS ASSUME        FRIEDEL'S_LAW= TRUE
  TOTAL NUMBER OF CORRECTION FACTORS DEFINED      841
  TOTAL NUMBER OF CORRECTION FACTORS DEFINED      841
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  CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.922
  CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.922
  NUMBER OF CYCLES CARRIED OUT                      5
  NUMBER OF CYCLES CARRIED OUT                      5
 
  CORRECTION FACTORS for visual inspection with VIEW MODPIX.pck
  CORRECTION FACTORS for visual inspection with VIEW MODPIX.pck
  INPUT_FILE=INTEGRATE.HKL
  INPUT_FILE=INTEGRATE.HKL
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  YMIN=    37.9 YMAX=  3035.5 NYBIN=  29
  YMIN=    37.9 YMAX=  3035.5 NYBIN=  29
  NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746
  NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746
 
 
  ******************************************************************************
  ******************************************************************************
   CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION
   CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION
  ******************************************************************************
  ******************************************************************************
 
  RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
  RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
  OUTPUT FILE: XDS_ASCII.HKL
  OUTPUT FILE: XDS_ASCII.HKL
 
  THE CALCULATIONS ASSUME        FRIEDEL'S_LAW= TRUE
  THE CALCULATIONS ASSUME        FRIEDEL'S_LAW= TRUE
  TOTAL NUMBER OF CORRECTION FACTORS DEFINED      234
  TOTAL NUMBER OF CORRECTION FACTORS DEFINED      234
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  CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.921
  CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.921
  NUMBER OF CYCLES CARRIED OUT                      4
  NUMBER OF CYCLES CARRIED OUT                      4
 
  CORRECTION FACTORS for visual inspection with VIEW ABSORP.pck
  CORRECTION FACTORS for visual inspection with VIEW ABSORP.pck
  INPUT_FILE=INTEGRATE.HKL
  INPUT_FILE=INTEGRATE.HKL
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  DETECTOR_SURFACE_POSITION=    2678    1059
  DETECTOR_SURFACE_POSITION=    2678    1059
  NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746
  NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746
 
 
  ******************************************************************************
  ******************************************************************************
     CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES
     CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES
  ******************************************************************************
  ******************************************************************************
 
  The initial estimate v0(I) for the variance of the reflection intensity I
  The initial estimate v0(I) for the variance of the reflection intensity I
  is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen
  is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen
  for each input data set to minimize the discrepancies between v(I) and the
  for each input data set to minimize the discrepancies between v(I) and the
  variance estimated from sample statistics of symmetry related reflections.
  variance estimated from sample statistics of symmetry related reflections.
 
       a          b              INPUT DATA SET
       a          b              INPUT DATA SET
   1.282E+00 -6.503E-05  INTEGRATE.HKL
   1.282E+00 -6.503E-05  INTEGRATE.HKL
 
 
  ******************************************************************************
  ******************************************************************************
       STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION
       STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION
       FOR DATA SET  XDS_ASCII.HKL
       FOR DATA SET  XDS_ASCII.HKL
  ******************************************************************************
  ******************************************************************************
 
   I/Sigma  = mean intensity/Sigma of a reflection in shell
   I/Sigma  = mean intensity/Sigma of a reflection in shell
   Chi^2    = goodness of fit between sample variances of
   Chi^2    = goodness of fit between sample variances of
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             recognized by comparison with symmetry-related
             recognized by comparison with symmetry-related
             reflections.
             reflections.
 
  RESOLUTION RANGE  I/Sigma  Chi^2  R-FACTOR  R-FACTOR  NUMBER ACCEPTED REJECTED
  RESOLUTION RANGE  I/Sigma  Chi^2  R-FACTOR  R-FACTOR  NUMBER ACCEPTED REJECTED
                                   observed  expected
                                   observed  expected
 
   44.070  23.690    39.35  1.02      1.40      1.45    103    108      7
   44.070  23.690    39.35  1.02      1.40      1.45    103    108      7
   23.690  18.111    33.95  0.97      1.48      1.61    192    195      1
   23.690  18.111    33.95  0.97      1.48      1.61    192    195      1
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   --------------------------------------------------------------------------
   --------------------------------------------------------------------------
   44.070  2.804    7.21  1.00      9.49      9.51  91995  92501    613
   44.070  2.804    7.21  1.00      9.49      9.51  91995  92501    613
 


... many lines deleted ...
... many lines deleted ...
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  FILE TYPE:        XDS_ASCII      MERGE=FALSE          FRIEDEL'S_LAW=TRUE
  FILE TYPE:        XDS_ASCII      MERGE=FALSE          FRIEDEL'S_LAW=TRUE
  ******************************************************************************
  ******************************************************************************
 
   REFLECTIONS OF TYPE H,0,0  0,K,0  0,0,L OR EXPECTED TO BE ABSENT (*)
   REFLECTIONS OF TYPE H,0,0  0,K,0  0,0,L OR EXPECTED TO BE ABSENT (*)
   --------------------------------------------------------------------
   --------------------------------------------------------------------
 
   H    K    L  RESOLUTION  INTENSITY    SIGMA    INTENSITY/SIGMA  #OBSERVED
   H    K    L  RESOLUTION  INTENSITY    SIGMA    INTENSITY/SIGMA  #OBSERVED
 
     0    0    3    39.867  0.5174E+00  0.6482E+01        0.08          1*
     0    0    3    39.867  0.5174E+00  0.6482E+01        0.08          1*
     0    0    5    23.920  0.4996E+01  0.7620E+01        0.66          2*
     0    0    5    23.920  0.4996E+01  0.7620E+01        0.66          2*
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   31    0    0    2.965  0.3859E+03  0.1741E+03        2.22          1*
   31    0    0    2.965  0.3859E+03  0.1741E+03        2.22          1*
   32    0    0    2.872  0.1810E+03  0.1707E+03        1.06          1
   32    0    0    2.872  0.1810E+03  0.1707E+03        1.06          1
 
  AVERAGE INTENSITY FOR      55 REFLECTIONS WHICH SHOULD
  AVERAGE INTENSITY FOR      55 REFLECTIONS WHICH SHOULD
  BE SYSTEMATICALLY ABSENT IS    0.9% OF MEAN INTENSITY
  BE SYSTEMATICALLY ABSENT IS    0.9% OF MEAN INTENSITY
 
 
           COMPLETENESS AND QUALITY OF DATA SET
           COMPLETENESS AND QUALITY OF DATA SET
           ------------------------------------
           ------------------------------------
 
  R-FACTOR
  R-FACTOR
  observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i)))
  observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i)))
  expected = expected R-FACTOR derived from Sigma(I)
  expected = expected R-FACTOR derived from Sigma(I)
 
  COMPARED = number of reflections used for calculating R-FACTOR
  COMPARED = number of reflections used for calculating R-FACTOR
  I/SIGMA  = mean of intensity/Sigma(I) of unique reflections
  I/SIGMA  = mean of intensity/Sigma(I) of unique reflections
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  Sigma(I) = standard deviation of reflection intensity I
  Sigma(I) = standard deviation of reflection intensity I
             estimated from sample statistics
             estimated from sample statistics
 
  R-meas  = redundancy independent R-factor (intensities)
  R-meas  = redundancy independent R-factor (intensities)
  Rmrgd-F  = quality of amplitudes (F) of this data set
  Rmrgd-F  = quality of amplitudes (F) of this data set
             For definition of R-meas and Rmrgd-F see
             For definition of R-meas and Rmrgd-F see
             Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275.
             Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275.
 
  Anomal  = mean correlation factor between two random subsets
  Anomal  = mean correlation factor between two random subsets
   Corr      of anomalous intensity differences
   Corr      of anomalous intensity differences
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             Anomal_Corr & SigAno. At least two observations
             Anomal_Corr & SigAno. At least two observations
             for each (+ and -) parity are required.
             for each (+ and -) parity are required.
 
 
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION
  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  Rmrgd-F  Anomal  SigAno  Nano
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
   LIMIT    OBSERVED  UNIQUE  POSSIBLE    OF DATA  observed  expected                                      Corr
   LIMIT    OBSERVED  UNIQUE  POSSIBLE    OF DATA  observed  expected                                      Corr
 
     8.28        3595    1079      1102      97.9%      1.5%      1.6%    3530  61.45    1.8%    1.5%    -1%  0.754    619
     8.28        3595    1079      1102      97.9%      1.5%      1.6%    3530  61.45    1.8%    1.5%    -1%  0.754    619
     5.91        6227    1805      1816      99.4%      3.2%      3.1%    6143  33.59    3.8%    4.2%    -1%  0.834    1004
     5.91        6227    1805      1816      99.4%      3.2%      3.1%    6143  33.59    3.8%    4.2%    -1%  0.834    1004
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     2.80      14641    3986      4062      98.1%    123.4%    124.4%    14571    1.04  144.4%  163.9%    -3%  0.656    2130
     2.80      14641    3986      4062      98.1%    123.4%    124.4%    14571    1.04  144.4%  163.9%    -3%  0.656    2130
     total      92473  25492    25650      99.4%      9.5%      9.5%    91967  13.84    11.1%    21.8%    -3%  0.744  14090
     total      92473  25492    25650      99.4%      9.5%      9.5%    91967  13.84    11.1%    21.8%    -3%  0.744  14090
 
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >=  0.0 AS FUNCTION OF RESOLUTION
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >=  0.0 AS FUNCTION OF RESOLUTION
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
   LIMIT    OBSERVED  UNIQUE  POSSIBLE    OF DATA  observed  expected                                      Corr
   LIMIT    OBSERVED  UNIQUE  POSSIBLE    OF DATA  observed  expected                                      Corr
 
     8.28        3581    1073      1102      97.4%      1.5%      1.6%    3517  61.80    1.8%    1.4%    -1%  0.755    618
     8.28        3581    1073      1102      97.4%      1.5%      1.6%    3517  61.80    1.8%    1.4%    -1%  0.755    618
     5.91        6142    1774      1816      97.7%      3.2%      3.1%    6064  34.19    3.8%    3.8%    -1%  0.839    995
     5.91        6142    1774      1816      97.7%      3.2%      3.1%    6064  34.19    3.8%    3.8%    -1%  0.839    995
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     2.80      10716    2903      4062      71.5%      77.8%    78.7%    10681    1.70    91.1%    87.9%    -3%  0.762    1608
     2.80      10716    2903      4062      71.5%      77.8%    78.7%    10681    1.70    91.1%    87.9%    -3%  0.762    1608
     total      82665  22762    25650      88.7%      8.4%      8.4%    82250  15.59    9.8%    16.3%    -3%  0.788  12768
     total      82665  22762    25650      88.7%      8.4%      8.4%    82250  15.59    9.8%    16.3%    -3%  0.788  12768
 
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >=  3.0 AS FUNCTION OF RESOLUTION
  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  Rmrgd-F  Anomal  SigAno  Nano
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
Line 556: Line 555:
     2.80        1484    406      4062      10.0%      27.3%    28.1%    1481    4.78    32.0%    18.0%    -9%  0.768    263
     2.80        1484    406      4062      10.0%      27.3%    28.1%    1481    4.78    32.0%    18.0%    -9%  0.768    263
     total      53413  14736    25650      57.5%      5.4%      5.4%    53154  23.35    6.4%    5.6%    -3%  0.800    8631
     total      53413  14736    25650      57.5%      5.4%      5.4%    53154  23.35    6.4%    5.6%    -3%  0.800    8631
 
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >=  6.0 AS FUNCTION OF RESOLUTION
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >=  6.0 AS FUNCTION OF RESOLUTION
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
   LIMIT    OBSERVED  UNIQUE  POSSIBLE    OF DATA  observed  expected                                      Corr
   LIMIT    OBSERVED  UNIQUE  POSSIBLE    OF DATA  observed  expected                                      Corr
 
     8.28        3451    1018      1102      92.4%      1.5%      1.6%    3397  64.97    1.8%    1.2%    -1%  0.754    607
     8.28        3451    1018      1102      92.4%      1.5%      1.6%    3397  64.97    1.8%    1.2%    -1%  0.754    607
     5.91        5419    1541      1816      84.9%      2.9%      2.8%    5362  38.92    3.4%    2.5%    -1%  0.838    903
     5.91        5419    1541      1816      84.9%      2.9%      2.8%    5362  38.92    3.4%    2.5%    -1%  0.838    903
Line 571: Line 570:
     2.80        267      73      4062        1.8%      14.4%    16.0%      266    8.45    16.8%    8.9%    -1%  0.729      57
     2.80        267      73      4062        1.8%      14.4%    16.0%      266    8.45    16.8%    8.9%    -1%  0.729      57
     total      41170  11377    25650      44.4%      4.3%      4.3%    40965  28.97    5.0%    3.8%    -3%  0.795    6746
     total      41170  11377    25650      44.4%      4.3%      4.3%    40965  28.97    5.0%    3.8%    -3%  0.795    6746
 
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >=  9.0 AS FUNCTION OF RESOLUTION
  SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >=  9.0 AS FUNCTION OF RESOLUTION
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
  RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
Line 586: Line 585:
     2.80          83      23      4062        0.6%      9.7%    12.2%      82  10.99    11.3%    6.7%    26%  0.737      18
     2.80          83      23      4062        0.6%      9.7%    12.2%      82  10.99    11.3%    6.7%    26%  0.737      18
     total      34325    9492    25650      37.0%      3.7%      3.7%    34149  33.25    4.3%    3.0%    -3%  0.788    5656
     total      34325    9492    25650      37.0%      3.7%      3.7%    34149  33.25    4.3%    3.0%    -3%  0.788    5656
 
 
  NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES  93169
  NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES  93169
  NUMBER OF REJECTED MISFITS                            613
  NUMBER OF REJECTED MISFITS                            613
Line 593: Line 592:
  NUMBER OF ACCEPTED OBSERVATIONS                      92501
  NUMBER OF ACCEPTED OBSERVATIONS                      92501
  NUMBER OF UNIQUE ACCEPTED REFLECTIONS                25500
  NUMBER OF UNIQUE ACCEPTED REFLECTIONS                25500
 
  NUMBER OF REFLECTIONS SAVED ON "XDS_ASCII.HKL"      93169
  NUMBER OF REFLECTIONS SAVED ON "XDS_ASCII.HKL"      93169
  (ACCEPTED OBSERVATIONS + REJECTED MISFITS + ABSENCES;
  (ACCEPTED OBSERVATIONS + REJECTED MISFITS + ABSENCES;
   MISFITS are marked by -1*SIGMA(IOBS) in "XDS_ASCII.HKL")
   MISFITS are marked by -1*SIGMA(IOBS) in "XDS_ASCII.HKL")
 
 
 
  ******************************************************************************
  ******************************************************************************
     WILSON STATISTICS OF DATA SET  "XDS_ASCII.HKL"
     WILSON STATISTICS OF DATA SET  "XDS_ASCII.HKL"
  ******************************************************************************
  ******************************************************************************
 
  Data is divided into resolution shells and a straight line
  Data is divided into resolution shells and a straight line
  A - 2*B*SS is fitted to log<I>, where
  A - 2*B*SS is fitted to log<I>, where
Line 611: Line 610:
   BO    = (A - log<I>)/(2*SS)
   BO    = (A - log<I>)/(2*SS)
     #    = number of reflections in resolution shell
     #    = number of reflections in resolution shell
 
   WILSON LINE (using all data) : A=  8.829 B=  66.432 CORRELATION=  0.97
   WILSON LINE (using all data) : A=  8.829 B=  66.432 CORRELATION=  0.97
       #      RES      SS        <I>      log(<I>)      BO
       #      RES      SS        <I>      log(<I>)      BO
Line 633: Line 632:
     1926    2.921  0.029  1.0114E+02      4.617      71.9
     1926    2.921  0.029  1.0114E+02      4.617      71.9
     1868    2.842  0.031  6.8722E+01      4.230      74.3
     1868    2.842  0.031  6.8722E+01      4.230      74.3
 
 
  HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF  CENTRIC DATA
  HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF  CENTRIC DATA
     AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
     AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
       #      RES        <I**2>/      <I**3>/      <I**4>/
       #      RES        <I**2>/      <I**3>/      <I**4>/
                         3<I>**2    15<I>**3    105<I>**4
                         3<I>**2    15<I>**3    105<I>**4
 
     138    15.250        0.778        0.732        0.657
     138    15.250        0.778        0.732        0.657
     154    9.703        0.657        0.474        0.288
     154    9.703        0.657        0.474        0.288
Line 660: Line 659:
     147    2.842        2.275        2.029        2.582
     147    2.842        2.275        2.029        2.582
     2918  overall        1.373        1.841        2.601
     2918  overall        1.373        1.841        2.601
 
 
  HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA
  HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA
     AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
     AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
       #      RES        <I**2>/      <I**3>/      <I**4>/
       #      RES        <I**2>/      <I**3>/      <I**4>/
                         2<I>**2      6<I>**3    24<I>**4
                         2<I>**2      6<I>**3    24<I>**4
 
     239    15.250        0.987        0.789        0.570
     239    15.250        0.987        0.789        0.570
     467    9.703        1.206        1.460        1.793
     467    9.703        1.206        1.460        1.793
Line 687: Line 686:
     1721    2.842        2.224        3.087        5.349
     1721    2.842        2.224        3.087        5.349
   22576  overall        1.357        1.835        2.670
   22576  overall        1.357        1.835        2.670
 
   ======= CUMULATIVE INTENSITY DISTRIBUTION =======
   ======= CUMULATIVE INTENSITY DISTRIBUTION =======
  DEFINITIONS:
  DEFINITIONS:
Line 695: Line 694:
  Nc(Z)exp = expected number of  centric reflections with I <= Z*<I>
  Nc(Z)exp = expected number of  centric reflections with I <= Z*<I>
  Nc(Z)obs = observed number of  centric reflections with I <= Z*<I>
  Nc(Z)obs = observed number of  centric reflections with I <= Z*<I>
 
 
 
  Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0)
  Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0)
       #      RES    0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0
       #      RES    0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0
 
     138    15.250  1.08  1.07  1.06  1.03  1.04  1.10  1.09  1.12  1.08  1.09
     138    15.250  1.08  1.07  1.06  1.03  1.04  1.10  1.09  1.12  1.08  1.09
     154    9.703  1.10  1.13  1.04  1.07  1.07  1.10  1.09  1.11  1.13  1.14
     154    9.703  1.10  1.13  1.04  1.07  1.07  1.10  1.09  1.11  1.13  1.14
Line 721: Line 720:
     147    2.842  1.73  1.32  1.14  1.05  1.02  0.97  0.93  0.92  0.93  0.95
     147    2.842  1.73  1.32  1.14  1.05  1.02  0.97  0.93  0.92  0.93  0.95
     2918  overall  1.07  1.02  1.01  1.01  1.00  1.00  1.00  1.01  1.01  1.01
     2918  overall  1.07  1.02  1.01  1.01  1.00  1.00  1.00  1.01  1.01  1.01
 
 
  Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0)
  Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0)
       #      RES    0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0
       #      RES    0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0
 
     239    15.250  0.70  0.69  0.90  0.86  0.83  0.87  0.88  0.85  0.82  0.85
     239    15.250  0.70  0.69  0.90  0.86  0.83  0.87  0.88  0.85  0.82  0.85
     467    9.703  1.01  0.96  0.97  0.98  1.01  0.99  0.97  0.97  0.99  1.01
     467    9.703  1.01  0.96  0.97  0.98  1.01  0.99  0.97  0.97  0.99  1.01
Line 746: Line 745:
     1721    2.842  3.33  1.91  1.44  1.21  1.08  1.00  0.95  0.92  0.90  0.90
     1721    2.842  3.33  1.91  1.44  1.21  1.08  1.00  0.95  0.92  0.90  0.90
   22576  overall  1.81  1.35  1.23  1.16  1.11  1.08  1.06  1.04  1.03  1.02
   22576  overall  1.81  1.35  1.23  1.16  1.11  1.08  1.06  1.04  1.03  1.02
 
 
  List of    61 reflections *NOT* obeying Wilson distribution (Z>8)
  List of    61 reflections *NOT* obeying Wilson distribution (Z>8)
 
   h    k    l    RES      Z    Intensity    Sigma
   h    k    l    RES      Z    Intensity    Sigma
 
     8  23    3    3.78  13.24  0.1267E+05  0.1568E+03 "alien"
     8  23    3    3.78  13.24  0.1267E+05  0.1568E+03 "alien"
     1  28  19    2.92  12.75  0.1290E+04  0.7791E+02 "alien"
     1  28  19    2.92  12.75  0.1290E+04  0.7791E+02 "alien"
Line 813: Line 812:
     4  31    0    2.96    8.08  0.1465E+04  0.1498E+03 "alien"
     4  31    0    2.96    8.08  0.1465E+04  0.1498E+03 "alien"
     4  26    2    3.51    8.06  0.4492E+04  0.1261E+03 "alien"
     4  26    2    3.51    8.06  0.4492E+04  0.1261E+03 "alien"
 
 
  List of    61 reflections *NOT* obeying Wilson distribution (sorted by resolution)
  List of    61 reflections *NOT* obeying Wilson distribution (sorted by resolution)
  Ice rings could occur at (Angstrom):
  Ice rings could occur at (Angstrom):
  3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721
  3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721
 
   h    k    l    RES      Z    Intensity    Sigma
   h    k    l    RES      Z    Intensity    Sigma
 
     6  32    5    2.82  11.69  0.8036E+03  0.1084E+03
     6  32    5    2.82  11.69  0.8036E+03  0.1084E+03
   10  28  17    2.84  12.56  0.8635E+03  0.7543E+02
   10  28  17    2.84  12.56  0.8635E+03  0.7543E+02
Line 882: Line 881:
   10    8    5    6.89    8.27  0.1432E+05  0.1589E+03
   10    8    5    6.89    8.27  0.1432E+05  0.1589E+03
     3    8    3  10.44    8.13  0.4689E+05  0.4900E+03
     3    8    3  10.44    8.13  0.4689E+05  0.4900E+03
 
  cpu time used                17.5 sec
  cpu time used                17.5 sec
  elapsed wall-clock time        7.4 sec
  elapsed wall-clock time        7.4 sec
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