11258 1

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XDS.INP

!JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
JOB=INTEGRATE CORRECT
! for this experiment:
ORGX= 1536    ORGY= 1536
DETECTOR_DISTANCE=420
OSCILLATION_RANGE=1
X-RAY_WAVELENGTH=0.979224
NAME_TEMPLATE_OF_DATA_FRAMES=../../ssrl/11258_1_???.img
DATA_RANGE=1 90
SPOT_RANGE=1 90
BACKGROUND_RANGE=1 10

SPACE_GROUP_NUMBER=19
UNIT_CELL_CONSTANTS= 92   92.  119.3  90.0  90.0  90. 

FRIEDEL'S_LAW=TRUE ! STRICT_ABSORPTION_CORRECTION=TRUE

! parameters with changes wrt default values:
TRUSTED_REGION=0.00 1.35
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000.
MINIMUM_ZETA=0.05
INCLUDE_RESOLUTION_RANGE=50 2.8
STRONG_PIXEL=6
REFINE(INTEGRATE)=CELL BEAM ORIENTATION
MAXIMUM_NUMBER_OF_PROCESSORS=4

! parameters specifically for this detector and beamline:
DETECTOR= ADSC   MINIMUM_VALID_PIXEL_VALUE= 1   OVERLOAD= 65000
NX=  3072   NY=  3072   QX= 0.102588   QY= 0.102588
DIRECTION_OF_DETECTOR_X-AXIS=1 0 0
DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0
INCIDENT_BEAM_DIRECTION=0 0 1
ROTATION_AXIS=1 0 0
FRACTION_OF_POLARIZATION=0.98
POLARIZATION_PLANE_NORMAL=0 1 0


CORRECT.LP

***** CORRECT *****  (VERSION  December 6, 2007)            27-Feb-2008

INPUT PARAMETER VALUES
----------------------
SPACE_GROUP_NUMBER=   19
UNIT_CELL_CONSTANTS=    92.00    92.00   119.30  90.000  90.000  90.000
FRIEDEL'S_LAW=TRUE
PROFILE_FITTING= TRUE
OVERLOAD=   65000     MINPK=  75.0    WFAC1=   1.0
INCLUDE_RESOLUTION_RANGE=    50.000     2.800
NAME_TEMPLATE_OF_DATA_FRAMES=../../ssrl/11258_1_???.img
DATA_RANGE=       1      90
ROTATION_AXIS=  0.999995  0.001780 -0.002428
OSCILLATION_RANGE=  1.000000
STARTING_ANGLE=     0.000     STARTING_FRAME=       1
X-RAY_WAVELENGTH=  0.979224
INCIDENT_BEAM_DIRECTION= -0.000556  0.000567  1.021217
FRACTION_OF_POLARIZATION=   0.980
POLARIZATION_PLANE_NORMAL=  0.000000  1.000000  0.000000
AIR=   0.00032
SILICON=  3.703798 SENSOR_THICKNESS=  0.000000
DETECTOR=ADSC
DIRECTION_OF_DETECTOR_X-AXIS=   1.00000   0.00000   0.00000
DIRECTION_OF_DETECTOR_Y-AXIS=   0.00000   1.00000   0.00000
DETECTOR_DISTANCE=   420.690
ORGX=   1537.26  ORGY=   1533.77
NX=  3072  NY=  3072    QX=  0.102590  QY=  0.102590
BEAM_DIVERGENCE_E.S.D.=   0.050
REFLECTING_RANGE_E.S.D.=   0.306
MINIMUM_ZETA=     0.050
MAXIMUM_ERROR_OF_SPOT_POSITION=   3.0
REFLECTIONS/CORRECTION_FACTOR=      50
CORRECTIONS= DECAY MODULATION ABSORPTION
REFERENCE_DATA_SET=

*****  4 EQUIVALENT POSITIONS IN SPACE GROUP # 19 *****

   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
       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

   #    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
   2   -1  0  0  6    0 -1  0  0    0  0  1  6
   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

NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL"       1


  93203 REFLECTIONS ON FILE "INTEGRATE.HKL"
      0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE       1 ...      90
     16 OVERLOADED REFLECTIONS (IGNORED)
     14 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES
               OR TOO CLOSE TO ROTATION AXIS (IGNORED)
      4 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL"
  93169 REFLECTIONS ACCEPTED



******************************************************************************
 REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES
******************************************************************************


REFINED PARAMETERS:  DISTANCE BEAM ORIENTATION CELL AXIS
USING   39648 INDEXED SPOTS
STANDARD DEVIATION OF SPOT    POSITION (PIXELS)     1.10
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES)    0.18
CRYSTAL MOSAICITY (DEGREES)     0.306
DIRECT BEAM COORDINATES (REC. ANGSTROEM)  -0.000581  0.000533  1.021217
DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM    1535.05   1536.05
DETECTOR ORIGIN (PIXELS) AT                     1537.38   1533.91
CRYSTAL TO DETECTOR DISTANCE (mm)       420.22
LAB COORDINATES OF DETECTOR X-AXIS  1.000000  0.000000  0.000000
LAB COORDINATES OF DETECTOR Y-AXIS  0.000000  1.000000  0.000000
LAB COORDINATES OF ROTATION AXIS  0.999996  0.001742 -0.002440
COORDINATES OF UNIT CELL A-AXIS   -10.476     0.752    91.308
COORDINATES OF UNIT CELL B-AXIS    39.171    83.711     3.805
COORDINATES OF UNIT CELL C-AXIS  -107.487    50.876   -12.751
REC. CELL PARAMETERS   0.010880  0.010811  0.008361  90.000  90.000  90.000
UNIT CELL PARAMETERS     91.910    92.500   119.601  90.000  90.000  90.000
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


THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES:
SPACE_GROUP_NUMBER=   19
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
******************************************************************************

This statistics could serve as a diagnostic tool for detecting
shutter problems (suggested by Kay Diederichs).
Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP.
===> Selected : PATCH_SHUTTER_PROBLEM=FALSE

INTERVAL = Angular interval in units of the oscillation range
           covered by a data image.
NUMBER   = Number of reflections in each interval
INTENSITY= Mean intensity of the reflections in each interval
FACTOR   = Correction factor applied to intensities;
           INTENSITY(overall)/INTENSITY(interval)

  INTERVAL     NUMBER      INTENSITY      FACTOR
-0.05  0.05      9154       1012.987       1.008
 0.05  0.15      9079       1056.109       0.967
 0.15  0.25      9331        999.399       1.022
 0.25  0.35      9440       1038.984       0.983
 0.35  0.45      9455       1026.674       0.995
 0.45  0.55      9450       1040.506       0.982
 0.55  0.65      9364       1042.146       0.980
 0.65  0.75      9399       1011.055       1.010
 0.75  0.85      9125       1008.072       1.013
 0.85  0.95      9372        979.219       1.043

-0.05  0.95     93169       1021.500       1.000


******************************************************************************
          CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION
******************************************************************************

RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XDS_ASCII.HKL

THE CALCULATIONS ASSUME         FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED      360
DEGREES OF FREEDOM OF CHI^2 FIT             24510.3
CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.947
NUMBER OF CYCLES CARRIED OUT                      4

CORRECTION FACTORS for visual inspection with VIEW DECAY.pck
INPUT_FILE=INTEGRATE.HKL
XMIN=     0.2 XMAX=    89.8 NXBIN=   18
YMIN= 0.00051 YMAX= 0.12721 NYBIN=   20
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746


******************************************************************************
 CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE
******************************************************************************

RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XDS_ASCII.HKL

THE CALCULATIONS ASSUME         FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED      841
DEGREES OF FREEDOM OF CHI^2 FIT             28165.9
CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.922
NUMBER OF CYCLES CARRIED OUT                      5

CORRECTION FACTORS for visual inspection with VIEW MODPIX.pck
INPUT_FILE=INTEGRATE.HKL
XMIN=    51.3 XMAX=  3021.3 NXBIN=   29
YMIN=    37.9 YMAX=  3035.5 NYBIN=   29
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746


******************************************************************************
  CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION
******************************************************************************

RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XDS_ASCII.HKL

THE CALCULATIONS ASSUME         FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED      234
DEGREES OF FREEDOM OF CHI^2 FIT             27390.0
CHI^2-VALUE OF FIT OF CORRECTION FACTORS      0.921
NUMBER OF CYCLES CARRIED OUT                      4

CORRECTION FACTORS for visual inspection with VIEW ABSORP.pck
INPUT_FILE=INTEGRATE.HKL
XMIN=     0.2 XMAX=    89.8 NXBIN=   18
DETECTOR_SURFACE_POSITION=    1536    1537
DETECTOR_SURFACE_POSITION=    2041    2046
DETECTOR_SURFACE_POSITION=    1032    2046
DETECTOR_SURFACE_POSITION=    1032    1028
DETECTOR_SURFACE_POSITION=    2041    1028
DETECTOR_SURFACE_POSITION=    2678    2014
DETECTOR_SURFACE_POSITION=    2009    2689
DETECTOR_SURFACE_POSITION=    1063    2689
DETECTOR_SURFACE_POSITION=     395    2014
DETECTOR_SURFACE_POSITION=     395    1059
DETECTOR_SURFACE_POSITION=    1063     385
DETECTOR_SURFACE_POSITION=    2009     385
DETECTOR_SURFACE_POSITION=    2678    1059
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS      42746


******************************************************************************
   CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES
******************************************************************************

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
for each input data set to minimize the discrepancies between v(I) and the
variance estimated from sample statistics of symmetry related reflections.

     a          b              INPUT DATA SET
 1.282E+00 -6.503E-05  INTEGRATE.HKL


******************************************************************************
     STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION
     FOR DATA SET  XDS_ASCII.HKL
******************************************************************************

 I/Sigma  = mean intensity/Sigma of a reflection in shell
 Chi^2    = goodness of fit between sample variances of
            symmetry-related intensities and their errors
            (Chi^2 = 1 for perfect agreement)
 R-FACTOR
 observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i)))
 expected = expected R-FACTOR derived from Sigma(I)

  NUMBER  = number of reflections in resolution shell
            used for calculation of R-FACTOR
 ACCEPTED = number of accepted reflections
 REJECTED = number of rejected reflections (MISFITS),
            recognized by comparison with symmetry-related
            reflections.
 
RESOLUTION RANGE  I/Sigma  Chi^2  R-FACTOR  R-FACTOR  NUMBER ACCEPTED REJECTED
                                  observed  expected
 
  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
  18.111  15.222    38.34   0.96      1.48      1.51     222     226       2
  15.222  13.384    36.38   0.96      1.50      1.57     283     287       3
  13.384  12.083    37.95   0.94      1.48      1.55     305     312       2
  12.083  11.100    37.41   0.90      1.39      1.56     335     342       4
  11.100  10.323    35.60   1.02      1.42      1.56     360     365       4
  10.323   9.690    35.81   0.98      1.49      1.61     412     420       1
   9.690   9.160    31.20   1.03      1.77      1.78     374     380       6
   9.160   8.709    30.98   1.03      1.74      1.74     457     466       5
   8.709   8.318    30.18   0.88      1.79      1.86     448     454       1
   8.318   7.976    27.93   1.01      2.00      1.97     470     476       4
   7.976   7.673    22.86   1.10      2.68      2.50     423     433       9
   7.673   7.402    24.43   0.92      2.19      2.27     528     538       8
   7.402   7.158    18.37   0.95      2.96      3.01     475     481       5
   7.158   6.936    18.39   1.19      3.13      2.96     547     554       4
   6.936   6.734    16.16   1.16      3.72      3.51     578     585       6
   6.734   6.548    16.50   1.16      3.72      3.46     528     538       6
   6.548   6.377    15.02   0.96      3.78      3.92     637     645       2
   6.377   6.219    16.55   1.14      3.96      3.58     585     591       3
   6.219   6.072    15.82   1.04      3.87      3.75     605     610       1
   6.072   5.935    14.68   1.04      4.07      4.04     640     647       6
   5.935   5.807    15.66   1.14      4.17      3.96     670     676       4
   5.807   5.687    14.31   1.14      4.35      4.13     626     636       6
   5.687   5.574    15.53   0.99      3.87      3.88     737     744       5
   5.574   5.467    15.85   0.98      3.70      3.76     674     679       4
   5.467   5.367    14.65   0.94      3.84      3.91     677     683       9
   5.367   5.271    14.11   1.04      4.17      4.09     782     786       8
   5.271   5.181    14.55   1.07      4.41      4.21     675     682       2
   5.181   5.095    14.94   1.01      4.13      4.08     777     783      11
   5.095   5.013    15.60   0.96      3.77      3.88     754     759       4
   5.013   4.935    15.51   0.97      3.70      3.76     786     791       4
   4.935   4.861    15.37   0.98      3.87      3.96     747     750       7
   4.861   4.790    13.71   1.13      4.76      4.50     802     808       9
   4.790   4.721    15.16   0.96      3.92      3.91     857     860       5
   4.721   4.656    13.70   0.93      4.06      4.23     801     805       4
   4.656   4.594    13.57   0.96      4.31      4.32     822     828       2
   4.594   4.533    13.13   0.90      4.14      4.42     917     924       3
   4.533   4.475    12.20   1.03      4.98      4.94     860     862       7
   4.475   4.420    11.77   0.92      4.99      5.20     797     803       1
   4.420   4.366    11.43   0.94      5.09      5.22     926     930       4
   4.366   4.314    10.63   1.00      5.92      5.81     864     868       7
   4.314   4.264     9.74   1.02      6.34      6.31     940     943       3
   4.264   4.216     9.75   0.96      6.18      6.46     874     876       1
   4.216   4.169     9.54   1.02      6.20      6.18     983     991       6
   4.169   4.124     8.70   1.03      7.48      7.37     946     949       5
   4.124   4.080     8.26   0.96      7.37      7.55     937     938       2
   4.080   4.038     8.94   1.01      6.85      7.01     974     975      11
   4.038   3.997     8.11   0.98      7.39      7.61     958     964       1
   3.997   3.957     8.17   1.05      7.72      7.51     979     986       4
   3.957   3.918     7.55   1.01      8.23      8.20    1047    1050       3
   3.918   3.881     6.96   1.22     10.37      9.42     925     926      45
   3.881   3.844     6.59   1.00      9.93      9.99     936     939      18
   3.844   3.809     5.98   1.18     11.82     10.71    1096    1102       2
   3.809   3.774     6.70   0.99      9.40      9.42    1009    1013       6
   3.774   3.741     5.99   0.97     10.67     10.83    1029    1031       4
   3.741   3.708     5.93   1.04     11.00     10.81    1070    1073       5
   3.708   3.676     5.66   1.06     11.70     11.34     998    1000       3
   3.676   3.645     5.82   1.28     12.84     11.04    1099    1104      59
   3.645   3.615     4.32   1.10     15.73     14.98     974     976      11
   3.615   3.585     4.58   1.01     14.12     14.07    1176    1181       6
   3.585   3.556     4.28   0.98     15.29     15.45    1017    1021       1
   3.556   3.528     4.83   0.92     12.98     13.50    1109    1113       0
   3.528   3.501     4.22   1.01     15.74     15.50    1084    1089       7
   3.501   3.474     3.63   0.99     17.63     18.05    1167    1172       6
   3.474   3.448     3.66   1.01     17.31     17.40    1125    1129       6
   3.448   3.422     3.17   1.10     21.72     20.55    1054    1057      43
   3.422   3.397     2.84   1.02     23.72     23.28    1149    1154      11
   3.397   3.372     2.79   0.99     23.20     23.36    1181    1185       4
   3.372   3.348     2.61   0.99     24.74     24.91    1134    1139       7
   3.348   3.325     2.38   1.00     28.04     27.80    1140    1144       2
   3.325   3.302     2.29   1.04     29.31     28.87    1204    1210       2
   3.302   3.279     2.21   0.94     29.01     29.94    1168    1173       9
   3.279   3.257     2.09   0.97     30.80     31.25    1228    1229       1
   3.257   3.235     1.83   0.99     37.69     36.91    1226    1230       1
   3.235   3.214     1.64   0.99     39.75     39.92    1175    1178       2
   3.214   3.193     1.45   0.98     45.08     45.87    1250    1253       5
   3.193   3.173     1.49   1.03     45.04     44.77    1166    1169       3
   3.173   3.153     1.53   0.98     43.60     43.04    1253    1258       8
   3.153   3.133     1.24   0.90     50.73     53.83    1257    1260       3
   3.133   3.114     1.31   0.98     50.73     51.08    1281    1287       7
   3.114   3.095     1.19   0.89     52.60     55.93    1187    1189       5
   3.095   3.076     1.02   1.00     64.64     64.28    1245    1249       8
   3.076   3.058     1.16   0.90     55.87     59.00    1267    1270       3
   3.058   3.040     1.04   0.98     63.74     63.95    1339    1346       3
   3.040   3.022     0.97   0.96     66.98     68.48    1254    1260       6
   3.022   3.005     1.01   0.99     67.68     67.03    1334    1340       6
   3.005   2.988     0.75   0.92     83.71     89.16    1247    1250       4
   2.988   2.971     0.77   0.91     85.16     88.26    1319    1323       7
   2.971   2.955     0.70   1.00     98.37     97.33    1317    1319       4
   2.955   2.939     0.71   0.91     88.71     93.89    1344    1353       2
   2.939   2.923     0.61   1.03    112.42    110.37    1341    1343       3
   2.923   2.907     0.66   0.96    101.96    102.65    1288    1293       6
   2.907   2.891     0.57   0.98    116.59    117.26    1363    1366       2
   2.891   2.876     0.52   0.97    131.06    130.84    1354    1360      10
   2.876   2.861     0.56   0.93    113.17    118.44    1343    1346       1
   2.861   2.847     0.48   0.98    137.07    138.14    1348    1353       8
   2.847   2.832     0.43   0.92    145.59    151.50    1388    1394       5
   2.832   2.818     0.34   0.94    186.77    193.71    1389    1393       3
   2.818   2.804     0.26   1.24    294.81    263.41     952     977       8
  --------------------------------------------------------------------------
  44.070   2.804     7.21   1.00      9.49      9.51   91995   92501     613

... many lines deleted ...

******************************************************************************
 STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" (DATA_RANGE=       1      90)
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 (*)
  --------------------------------------------------------------------

  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    5    23.920   0.4996E+01  0.7620E+01         0.66           2*
   0    0    6    19.933   0.6190E+03  0.1396E+02        44.32           2
   0    0    7    17.086  -0.1305E+02  0.1107E+02        -1.18           2*
   0    0    9    13.289  -0.2173E+02  0.1470E+02        -1.48           2*
   0    0   10    11.960   0.7181E+04  0.1091E+03        65.81           2
   0    0   11    10.873   0.2530E+02  0.1737E+02         1.46           2*
   0    0   12     9.967   0.5803E+04  0.9009E+02        64.41           2
   0    0   13     9.200  -0.6544E+02  0.2113E+02        -3.10           2*
   0    0   14     8.543   0.6052E+04  0.9497E+02        63.73           2
   0    0   15     7.973  -0.3646E+02  0.2368E+02        -1.54           2*
   0    0   16     7.475   0.6256E+04  0.9921E+02        63.06           2
   0    0   17     7.035  -0.2336E+02  0.2612E+02        -0.89           2*
   0    0   18     6.644   0.7753E+04  0.1212E+03        63.96           2
   0    0   19     6.295  -0.2676E+02  0.2756E+02        -0.97           2*
   0    0   20     5.980   0.1719E+03  0.3076E+02         5.59           2
   0    0   21     5.695   0.8919E+01  0.3036E+02         0.29           2*
   0    0   22     5.436   0.3047E+03  0.3271E+02         9.32           2
   0    0   23     5.200  -0.6834E+02  0.3267E+02        -2.09           2*
   0    0   24     4.983   0.1483E+05  0.2272E+03        65.25           2
   0    0   25     4.784  -0.9750E+01  0.6060E+02        -0.16           1*
   0    0   26     4.600   0.7083E+03  0.6799E+02        10.42           1
   0    0   27     4.430   0.2318E+02  0.6789E+02         0.34           1*
   0    0   28     4.271   0.5060E+03  0.7288E+02         6.94           1
   0    0   29     4.124  -0.9670E+02  0.7850E+02        -1.23           1*
   0    0   30     3.987  -0.6618E+02  0.8048E+02        -0.82           1
   0    0   31     3.858   0.1690E+02  0.9250E+02         0.18           1*
   0    0   32     3.738   0.4371E+03  0.9388E+02         4.66           1
   0    0   33     3.624   0.3605E+02  0.9213E+02         0.39           1*
   0    0   34     3.518   0.1544E+03  0.9868E+02         1.56           1
   0    0   36     3.322   0.1404E+03  0.1058E+03         1.33           1
   0    0   37     3.232  -0.1526E+03  0.1029E+03        -1.48           1*
   0    0   38     3.147   0.8853E+02  0.1020E+03         0.87           1
   0    0   39     3.067   0.1316E+03  0.1020E+03         1.29           1*
   0    0   40     2.990  -0.9042E+02  0.1037E+03        -0.87           1
   0    0   41     2.917  -0.1498E+03  0.1036E+03        -1.45           1*
   0    0   42     2.848  -0.4355E+02  0.1027E+03        -0.42           1
   0    9    0    10.278   0.4072E+02  0.3554E+02         1.15           1*
   0   10    0     9.250   0.8521E+04  0.1869E+03        45.60           1
   0   11    0     8.409  -0.1942E+02  0.4328E+02        -0.45           1*
   0   12    0     7.708   0.8157E+04  0.1835E+03        44.44           1
   0   14    0     6.607   0.1480E+03  0.7304E+02         2.03           1
   0   15    0     6.167  -0.8455E+02  0.7133E+02        -1.19           1*
   0   16    0     5.781   0.2211E+05  0.4768E+03        46.37           1
   0   17    0     5.441  -0.6928E+02  0.8189E+02        -0.85           1*
   0   18    0     5.139   0.3331E+04  0.1168E+03        28.51           1
   0   19    0     4.868   0.3919E+02  0.8683E+02         0.45           1*
   0   20    0     4.625   0.3946E+04  0.1446E+03        27.30           1
   0   21    0     4.405   0.1783E+03  0.1081E+03         1.65           1*
   0   22    0     4.205   0.2261E+04  0.1308E+03        17.28           1
   0   23    0     4.022   0.7688E+02  0.9710E+02         0.79           1*
   0   24    0     3.854   0.3609E+03  0.1353E+03         2.67           1
   0   25    0     3.700   0.2018E+01  0.1427E+03         0.01           1*
   0   26    0     3.558   0.2500E+04  0.1471E+03        16.99           1
   0   27    0     3.426  -0.4261E+02  0.1556E+03        -0.27           1*
   0   28    0     3.304  -0.6253E+02  0.1391E+03        -0.45           1
   0   29    0     3.190   0.5868E+02  0.1390E+03         0.42           1*
   0   30    0     3.083   0.3625E+03  0.1462E+03         2.48           1
   0   31    0     2.984   0.3542E+03  0.1483E+03         2.39           1*
   0   32    0     2.891   0.1454E+02  0.1375E+03         0.11           1
   3    0    0    30.637   0.1381E+02  0.1801E+02         0.77           1*
   4    0    0    22.978   0.6212E+04  0.1353E+03        45.90           1
   5    0    0    18.382  -0.2086E+01  0.2963E+02        -0.07           1*
   6    0    0    15.318   0.2728E+03  0.4140E+02         6.59           1
   7    0    0    13.130   0.3516E+02  0.4792E+02         0.73           1*
   8    0    0    11.489   0.4765E+03  0.5469E+02         8.71           1
   9    0    0    10.212   0.2917E+02  0.6383E+02         0.46           1*
  10    0    0     9.191   0.1753E+03  0.6959E+02         2.52           1
  11    0    0     8.355   0.2767E+03  0.7152E+02         3.87           1*
  12    0    0     7.659   0.8066E+04  0.1996E+03        40.40           1
  13    0    0     7.070   0.2387E+02  0.8670E+02         0.28           1*
  14    0    0     6.565   0.7111E+04  0.1940E+03        36.66           1
  15    0    0     6.127  -0.1323E+03  0.9500E+02        -1.39           1*
  16    0    0     5.744   0.8265E+03  0.1176E+03         7.03           1
  17    0    0     5.406  -0.1760E+03  0.1243E+03        -1.42           1*
  18    0    0     5.106   0.1847E+04  0.1253E+03        14.75           1
  19    0    0     4.837   0.2511E+03  0.1344E+03         1.87           1*
  20    0    0     4.596   0.6089E+04  0.2144E+03        28.40           1
  21    0    0     4.377  -0.2637E+02  0.1601E+03        -0.16           1*
  22    0    0     4.178   0.3734E+04  0.1883E+03        19.83           1
  23    0    0     3.996  -0.1050E+03  0.1816E+03        -0.58           1*
  24    0    0     3.830   0.3221E+03  0.1836E+03         1.75           1
  25    0    0     3.676   0.3247E+03  0.1723E+03         1.89           1*
  26    0    0     3.535   0.3238E+04  0.2289E+03        14.14           1
  27    0    0     3.404  -0.1767E+03  0.1900E+03        -0.93           1*
  28    0    0     3.283   0.4607E+03  0.1895E+03         2.43           1
  29    0    0     3.169  -0.1339E+03  0.1937E+03        -0.69           1*
  30    0    0     3.064   0.1309E+02  0.1682E+03         0.08           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

AVERAGE INTENSITY FOR      55 REFLECTIONS WHICH SHOULD
BE SYSTEMATICALLY ABSENT IS     0.9% OF MEAN INTENSITY


         COMPLETENESS AND QUALITY OF DATA SET
         ------------------------------------

R-FACTOR
observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i)))
expected = expected R-FACTOR derived from Sigma(I)

COMPARED = number of reflections used for calculating R-FACTOR
I/SIGMA  = mean of intensity/Sigma(I) of unique reflections
           (after merging symmetry-related observations)
Sigma(I) = standard deviation of reflection intensity I
           estimated from sample statistics

R-meas   = redundancy independent R-factor (intensities)
Rmrgd-F  = quality of amplitudes (F) of this data set
           For definition of R-meas and Rmrgd-F see
           Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275.

Anomal   = mean correlation factor between two random subsets
 Corr      of anomalous intensity differences
SigAno   = mean anomalous difference in units of its estimated
           standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-)
           are structure factor estimates obtained from the
           merged intensity observations in each parity class.
 Nano    = Number of unique reflections used to calculate
           Anomal_Corr & SigAno. At least two observations
           for each (+ and -) parity are required.


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
  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
    5.91        6227    1805      1816       99.4%       3.2%      3.1%     6143   33.59     3.8%     4.2%    -1%   0.834    1004
    4.84        8092    2270      2282       99.5%       4.0%      4.0%     8028   28.20     4.7%     4.6%    -2%   0.808    1277
    4.20        9617    2655      2659       99.8%       4.9%      5.0%     9570   23.01     5.8%     6.5%    -3%   0.754    1509
    3.76       10997    3018      3028       99.7%       8.4%      8.3%    10955   14.59     9.9%    11.4%    -3%   0.789    1678
    3.43       12011    3279      3287       99.8%      14.4%     14.0%    11972    8.93    16.9%    20.2%    -6%   0.771    1805
    3.18       13159    3574      3584       99.7%      30.1%     30.1%    13113    4.26    35.2%    44.0%     0%   0.737    1981
    2.97       14134    3826      3830       99.9%      59.3%     60.7%    14085    2.14    69.4%    82.6%    -2%   0.689    2087
    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

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
  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
    5.91        6142    1774      1816       97.7%       3.2%      3.1%     6064   34.19     3.8%     3.8%    -1%   0.839     995
    4.84        7993    2236      2282       98.0%       4.0%      3.9%     7933   28.64     4.7%     4.4%    -2%   0.813    1264
    4.20        9386    2582      2659       97.1%       4.8%      4.9%     9345   23.68     5.7%     5.8%    -3%   0.765    1479
    3.76       10461    2866      3028       94.6%       8.1%      7.9%    10423   15.41     9.5%     9.6%    -3%   0.809    1612
    3.43       11335    3084      3287       93.8%      13.6%     13.2%    11305    9.54    15.9%    17.0%    -6%   0.792    1717
    3.18       11653    3156      3584       88.1%      26.4%     26.4%    11616    4.91    30.9%    33.4%    -1%   0.785    1774
    2.97       11398    3088      3830       80.6%      45.4%     46.6%    11366    2.83    53.2%    54.7%    -3%   0.773    1701
    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
 
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
  LIMIT     OBSERVED  UNIQUE  POSSIBLE     OF DATA   observed  expected                                      Corr

    8.28        3515    1044      1102       94.7%       1.5%      1.6%     3455   63.47     1.8%     1.2%    -1%   0.755     615
    5.91        5784    1651      1816       90.9%       3.1%      3.0%     5718   36.62     3.6%     2.8%    -1%   0.842     954
    4.84        7487    2072      2282       90.8%       3.8%      3.7%     7444   30.78     4.4%     3.3%    -3%   0.812    1197
    4.20        8502    2322      2659       87.3%       4.5%      4.5%     8471   26.15     5.2%     4.1%    -4%   0.761    1354
    3.76        8901    2418      3028       79.9%       7.1%      6.9%     8877   17.97     8.3%     6.1%    -3%   0.813    1404
    3.43        8230    2230      3287       67.8%      10.5%     10.2%     8214   12.60    12.3%     8.5%    -4%   0.804    1284
    3.18        5778    1570      3584       43.8%      15.7%     15.6%     5766    8.45    18.3%    11.8%    -3%   0.812     939
    2.97        3732    1023      3830       26.7%      21.6%     22.4%     3728    5.91    25.4%    15.2%     0%   0.805     621
    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

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
  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
    5.91        5419    1541      1816       84.9%       2.9%      2.8%     5362   38.92     3.4%     2.5%    -1%   0.838     903
    4.84        7021    1933      2282       84.7%       3.6%      3.6%     6986   32.67     4.2%     2.9%    -2%   0.817    1130
    4.20        7583    2065      2659       77.7%       4.1%      4.1%     7559   28.85     4.8%     3.4%    -5%   0.755    1215
    3.76        7264    1972      3028       65.1%       6.1%      6.0%     7247   21.04     7.1%     4.7%    -3%   0.808    1164
    3.43        5928    1609      3287       49.0%       8.4%      8.2%     5918   15.78     9.9%     6.2%    -4%   0.792     942
    3.18        3028     833      3584       23.2%      10.8%     10.8%     3022   12.13    12.7%     7.4%    -4%   0.792     510
    2.97        1209     333      3830        8.7%      13.2%     13.9%     1208    9.49    15.5%     8.3%     4%   0.819     218
    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

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
  LIMIT     OBSERVED  UNIQUE  POSSIBLE     OF DATA   observed  expected                                      Corr

    8.28        3390     997      1102       90.5%       1.5%      1.6%     3341   66.18     1.8%     1.2%     0%   0.758     595
    5.91        5098    1447      1816       79.7%       2.8%      2.7%     5045   40.97     3.3%     2.3%    -1%   0.835     852
    4.84        6492    1772      2282       77.7%       3.4%      3.4%     6462   34.96     4.0%     2.7%    -3%   0.811    1052
    4.20        6775    1845      2659       69.4%       3.8%      3.8%     6756   31.40     4.4%     2.9%    -5%   0.743    1080
    3.76        6021    1637      3028       54.1%       5.3%      5.3%     6007   23.84     6.3%     3.9%    -5%   0.794     977
    3.43        4229    1151      3287       35.0%       6.9%      6.8%     4222   19.08     8.1%     4.8%    -5%   0.779     683
    3.18        1720     476      3584       13.3%       8.3%      8.3%     1717   15.69     9.8%     5.5%     1%   0.813     305
    2.97         517     144      3830        3.8%       9.7%     10.6%      517   12.33    11.4%     5.7%     5%   0.764      94
    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


NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES   93169
NUMBER OF REJECTED MISFITS                             613
NUMBER OF SYSTEMATIC ABSENT REFLECTIONS                 55
NUMBER OF ACCEPTED OBSERVATIONS                      92501
NUMBER OF UNIQUE ACCEPTED REFLECTIONS                25500

NUMBER OF REFLECTIONS SAVED ON "XDS_ASCII.HKL"       93169
(ACCEPTED OBSERVATIONS + REJECTED MISFITS + ABSENCES;
 MISFITS are marked by -1*SIGMA(IOBS) in "XDS_ASCII.HKL")



******************************************************************************
   WILSON STATISTICS OF DATA SET  "XDS_ASCII.HKL"
******************************************************************************

Data is divided into resolution shells and a straight line
A - 2*B*SS is fitted to log, where
  RES    = mean resolution (Angstrom) in shell
  SS     = mean of (sin(THETA)/LAMBDA)**2 in shell
      = mean reflection intensity in shell
  BO     = (A - log)/(2*SS)
   #     = number of reflections in resolution shell

  WILSON LINE (using all data) : A=   8.829 B=  66.432 CORRELATION=  0.97
     #      RES      SS               log()       BO
    377    15.250   0.001  5.0796E+03       8.533     137.9
    621     9.703   0.003  5.7678E+03       8.660      31.9
    775     7.606   0.004  2.7459E+03       7.918     105.5
    890     6.463   0.006  1.7327E+03       7.457     114.6
    995     5.723   0.008  1.7080E+03       7.443      90.8
   1118     5.183   0.009  1.8564E+03       7.526      70.0
   1179     4.772   0.011  2.0006E+03       7.601      55.9
   1272     4.448   0.013  1.7110E+03       7.445      54.8
   1356     4.181   0.014  1.3723E+03       7.224      56.1
   1404     3.957   0.016  1.2050E+03       7.094      54.3
   1499     3.766   0.018  9.5740E+02       6.864      55.7
   1561     3.599   0.019  7.8900E+02       6.671      55.9
   1628     3.452   0.021  5.5704E+02       6.323      59.7
   1670     3.322   0.023  3.9726E+02       5.985      62.8
   1729     3.207   0.024  2.7650E+02       5.622      66.0
   1791     3.103   0.026  1.9002E+02       5.247      69.0
   1835     3.008   0.028  1.4356E+02       4.967      69.9
   1926     2.921   0.029  1.0114E+02       4.617      71.9
   1868     2.842   0.031  6.8722E+01       4.230      74.3


HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF  CENTRIC DATA
   AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
     #      RES        <I**2>/      <I**3>/      <I**4>/
                        3**2     15**3    105**4

    138    15.250        0.778        0.732        0.657
    154     9.703        0.657        0.474        0.288
    150     7.606        1.380        1.896        2.371
    154     6.463        0.937        0.775        0.551
    147     5.723        0.839        0.759        0.601
    162     5.183        0.585        0.390        0.236
    143     4.772        0.609        0.389        0.212
    160     4.448        0.575        0.410        0.269
    158     4.181        1.596        3.292        6.677
    149     3.957        1.286        1.846        2.625
    161     3.766        1.412        1.752        1.963
    154     3.599        2.327        4.971        9.644
    158     3.452        0.761        0.541        0.339
    160     3.322        1.889        2.779        3.446
    150     3.207        2.359        4.181        7.037
    161     3.103        1.434        1.803        2.091
    153     3.008        2.158        2.752        3.107
    159     2.921        2.198        3.071        4.492
    147     2.842        2.275        2.029        2.582
   2918   overall        1.373        1.841        2.601


HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA
   AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
     #      RES        <I**2>/      <I**3>/      <I**4>/
                        2**2      6**3     24**4

    239    15.250        0.987        0.789        0.570
    467     9.703        1.206        1.460        1.793
    625     7.606        1.061        1.168        1.275
    736     6.463        1.087        1.209        1.332
    848     5.723        1.082        1.198        1.320
    956     5.183        1.154        1.356        1.569
   1036     4.772        1.161        1.479        2.009
   1112     4.448        1.191        1.414        1.647
   1198     4.181        1.090        1.210        1.324
   1255     3.957        1.196        1.520        1.929
   1338     3.766        1.176        1.600        2.479
   1407     3.599        1.128        1.381        1.669
   1470     3.452        1.392        2.206        3.638
   1510     3.322        1.324        1.880        2.579
   1579     3.207        1.387        2.205        3.646
   1630     3.103        1.393        1.907        2.657
   1682     3.008        1.469        2.012        2.749
   1767     2.921        1.733        2.670        4.617
   1721     2.842        2.224        3.087        5.349
  22576   overall        1.357        1.835        2.670

  ======= CUMULATIVE INTENSITY DISTRIBUTION =======
DEFINITIONS:
      = mean reflection intensity
Na(Z)exp = expected number of acentric reflections with I <= Z*
Na(Z)obs = observed number of acentric reflections with I <= Z*
Nc(Z)exp = expected number of  centric reflections with I <= Z*
Nc(Z)obs = observed number of  centric reflections with I <= Z*



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

    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
    150     7.606  1.10  1.04  1.02  0.99  0.97  1.01  1.03  1.04  1.04  1.04
    154     6.463  1.15  1.03  1.11  1.04  1.06  1.01  1.03  1.02  1.04  1.00
    147     5.723  0.88  0.96  0.98  1.11  1.08  1.07  1.07  1.07  1.10  1.09
    162     5.183  0.87  1.00  1.04  1.02  1.01  1.03  1.05  1.05  1.06  1.04
    143     4.772  0.99  1.05  1.14  1.08  1.02  1.03  1.05  1.07  1.03  1.00
    160     4.448  1.06  1.10  1.13  1.12  1.10  1.08  1.06  1.09  1.11  1.12
    158     4.181  0.89  0.95  0.97  0.94  0.91  0.92  0.95  0.98  0.97  1.02
    149     3.957  0.92  0.97  1.03  1.04  1.08  1.09  1.07  1.04  1.03  1.03
    161     3.766  0.83  0.93  0.92  0.96  0.94  0.95  0.95  0.95  0.95  0.93
    154     3.599  0.97  0.90  0.90  0.96  0.92  0.98  1.02  1.02  0.98  0.98
    158     3.452  0.79  0.90  0.94  1.06  1.02  0.98  1.03  1.03  1.00  0.98
    160     3.322  1.03  1.08  1.13  1.16  1.15  1.10  1.11  1.09  1.08  1.08
    150     3.207  1.02  0.87  0.77  0.77  0.83  0.83  0.85  0.86  0.86  0.91
    161     3.103  1.28  1.11  1.01  0.97  0.98  1.00  0.96  0.98  0.98  1.00
    153     3.008  1.24  1.00  0.89  0.90  0.85  0.83  0.84  0.81  0.82  0.83
    159     2.921  1.39  1.06  1.00  0.93  0.93  0.90  0.90  0.90  0.93  0.94
    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


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

    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
    625     7.606  1.04  1.08  1.12  1.19  1.17  1.12  1.09  1.06  1.03  1.02
    736     6.463  1.06  1.05  1.09  1.09  1.09  1.05  1.04  1.05  1.05  1.04
    848     5.723  0.90  0.90  0.97  0.98  1.01  1.00  0.99  0.99  1.00  1.00
    956     5.183  0.89  1.01  1.03  1.02  1.04  1.02  1.01  1.00  1.00  1.00
   1036     4.772  1.05  1.03  1.02  1.02  0.99  1.00  1.03  1.01  1.01  1.01
   1112     4.448  1.21  1.09  1.08  1.08  1.07  1.04  1.05  1.03  1.02  1.01
   1198     4.181  1.24  1.21  1.20  1.14  1.11  1.09  1.05  1.05  1.03  1.03
   1255     3.957  1.35  1.21  1.21  1.17  1.13  1.11  1.10  1.08  1.06  1.05
   1338     3.766  1.31  1.22  1.23  1.15  1.13  1.11  1.11  1.10  1.08  1.07
   1407     3.599  1.45  1.19  1.16  1.12  1.13  1.12  1.11  1.10  1.07  1.06
   1470     3.452  1.69  1.34  1.30  1.26  1.22  1.18  1.14  1.10  1.08  1.05
   1510     3.322  1.82  1.37  1.27  1.24  1.23  1.19  1.17  1.13  1.10  1.08
   1579     3.207  2.19  1.53  1.37  1.29  1.22  1.16  1.12  1.13  1.09  1.07
   1630     3.103  2.26  1.52  1.31  1.16  1.12  1.08  1.05  1.04  1.02  1.00
   1682     3.008  2.62  1.63  1.36  1.22  1.13  1.07  1.05  1.03  1.03  1.01
   1767     2.921  2.99  1.76  1.33  1.17  1.06  1.01  0.96  0.95  0.95  0.94
   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


List of     61 reflections *NOT* obeying Wilson distribution (Z>8)

  h    k    l     RES      Z     Intensity    Sigma

   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"
  10   28   17    2.84   12.56  0.8635E+03  0.7543E+02 "alien"
   9   29   14    2.87   12.56  0.8631E+03  0.7688E+02 "alien"
  23   17    1    3.22   12.28  0.3395E+04  0.1111E+03 "alien"
   6   32    5    2.82   11.69  0.8036E+03  0.1084E+03 "alien"
   7   24   12    3.47   11.57  0.6444E+04  0.1037E+03 "alien"
   2   28   18    2.95   11.37  0.1150E+04  0.7901E+02 "alien"
   5   31    1    2.94   11.19  0.1132E+04  0.1168E+03 "alien"
  29    1    3    3.16   10.69  0.2954E+04  0.1050E+03 "alien"
  32    2    3    2.86   10.43  0.7165E+03  0.9160E+02 "alien"
  20   17    2    3.50   10.28  0.5726E+04  0.1228E+03 "alien"
   7   26    6    3.38   10.26  0.4077E+04  0.8989E+02 "alien"
  29    2    6    3.12    9.88  0.1878E+04  0.9444E+02 "alien"
  30    4    2    3.03    9.79  0.1405E+04  0.9706E+02 "alien"
  18   18   20    3.10    9.75  0.1853E+04  0.8825E+02 "alien"
  26    3    4    3.49    9.72  0.5414E+04  0.1435E+03 "alien"
  16    9    8    4.75    9.71  0.1942E+05  0.2208E+03 "alien"
  29   12    1    2.93    9.69  0.9802E+03  0.9185E+02 "alien"
   9   31    1    2.86    9.61  0.6604E+03  0.8001E+02 "alien"
  20   10    6    4.03    9.57  0.1153E+05  0.1567E+03 "alien"
  20   17    6    3.46    9.50  0.5294E+04  0.1167E+03 "alien"
  18   25    9    2.92    9.42  0.9528E+03  0.8396E+02 "alien"
   5   25    9    3.50    9.35  0.5206E+04  0.1114E+03 "alien"
  17   24   16    2.89    9.29  0.9394E+03  0.8794E+02 "alien"
  16   24   17    2.91    9.27  0.9379E+03  0.8275E+02 "alien"
   4   28    7    3.21    9.26  0.2561E+04  0.1206E+03 "alien"
   9   17    7    4.62    9.24  0.1849E+05  0.2064E+03 "alien"
   2   31    9    2.91    9.23  0.9336E+03  0.7254E+02 "alien"
  30    6    1    3.00    9.15  0.1314E+04  0.1326E+03 "alien"
  24    3    6    3.73    9.12  0.8736E+04  0.1397E+03 "alien"
   0   21    9    4.18    9.12  0.2391E+05  0.3723E+03 "alien"
   6   31    2    2.93    9.11  0.9219E+03  0.1193E+03 "alien"
   3   29    6    3.13    9.08  0.1726E+04  0.9182E+02 "alien"
   2   29    6    3.14    9.07  0.1723E+04  0.8202E+02 "alien"
   5   31    9    2.88    9.07  0.6232E+03  0.1052E+03 "alien"
   6   28    2    3.22    8.96  0.2478E+04  0.9253E+02 "alien"
   9   23   11    3.54    8.96  0.7069E+04  0.1081E+03 "alien"
   1   32    6    2.86    8.87  0.6093E+03  0.7114E+02 "alien"
  26    4    7    3.42    8.84  0.4926E+04  0.1122E+03 "alien"
  17   13    6    4.21    8.82  0.1211E+05  0.1558E+03 "alien"
   5   28    3    3.24    8.80  0.2432E+04  0.1220E+03 "alien"
   0   26    2    3.55    8.75  0.1290E+05  0.2284E+03 "alien"
  15   24    3    3.25    8.73  0.2414E+04  0.9135E+02 "alien"
   5   28    0    3.25    8.68  0.4464E+04  0.1848E+03 "alien"
   3   28    8    3.21    8.64  0.2390E+04  0.9152E+02 "alien"
   4   22    9    3.95    8.57  0.1033E+05  0.1532E+03 "alien"
   1   26   20    3.06    8.55  0.1624E+04  0.7221E+02 "alien"
  10    0   30    3.66    8.53  0.1241E+05  0.2236E+03 "alien"
  24    7    1    3.68    8.40  0.6628E+04  0.1264E+03 "alien"
  22   22   11    2.86    8.30  0.5704E+03  0.8668E+02 "alien"
  13   13    9    4.69    8.29  0.1659E+05  0.1895E+03 "alien"
  15   22    7    3.40    8.28  0.4610E+04  0.9768E+02 "alien"
   3   31    8    2.91    8.28  0.8370E+03  0.8181E+02 "alien"
  10    8    5    6.89    8.27  0.1432E+05  0.1589E+03 "alien"
  27    5    3    3.34    8.17  0.3245E+04  0.1077E+03 "alien"
   3    8    3   10.44    8.13  0.4689E+05  0.4900E+03 "alien"
  23   19    2    3.08    8.12  0.1544E+04  0.1010E+03 "alien"
  19   20    8    3.26    8.09  0.2238E+04  0.9795E+02 "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"


List of     61 reflections *NOT* obeying Wilson distribution (sorted by resolution)
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

  h    k    l     RES      Z     Intensity    Sigma

   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
  22   22   11    2.86    8.30  0.5704E+03  0.8668E+02
  32    2    3    2.86   10.43  0.7165E+03  0.9160E+02
   1   32    6    2.86    8.87  0.6093E+03  0.7114E+02
   9   31    1    2.86    9.61  0.6604E+03  0.8001E+02
   9   29   14    2.87   12.56  0.8631E+03  0.7688E+02
   5   31    9    2.88    9.07  0.6232E+03  0.1052E+03
  17   24   16    2.89    9.29  0.9394E+03  0.8794E+02
   2   31    9    2.91    9.23  0.9336E+03  0.7254E+02
   3   31    8    2.91    8.28  0.8370E+03  0.8181E+02
  16   24   17    2.91    9.27  0.9379E+03  0.8275E+02
  18   25    9    2.92    9.42  0.9528E+03  0.8396E+02
   1   28   19    2.92   12.75  0.1290E+04  0.7791E+02
   6   31    2    2.93    9.11  0.9219E+03  0.1193E+03
  29   12    1    2.93    9.69  0.9802E+03  0.9185E+02
   5   31    1    2.94   11.19  0.1132E+04  0.1168E+03
   2   28   18    2.95   11.37  0.1150E+04  0.7901E+02
   4   31    0    2.96    8.08  0.1465E+04  0.1498E+03
  30    6    1    3.00    9.15  0.1314E+04  0.1326E+03
  30    4    2    3.03    9.79  0.1405E+04  0.9706E+02
   1   26   20    3.06    8.55  0.1624E+04  0.7221E+02
  23   19    2    3.08    8.12  0.1544E+04  0.1010E+03
  18   18   20    3.10    9.75  0.1853E+04  0.8825E+02
  29    2    6    3.12    9.88  0.1878E+04  0.9444E+02
   3   29    6    3.13    9.08  0.1726E+04  0.9182E+02
   2   29    6    3.14    9.07  0.1723E+04  0.8202E+02
  29    1    3    3.16   10.69  0.2954E+04  0.1050E+03
   3   28    8    3.21    8.64  0.2390E+04  0.9152E+02
   4   28    7    3.21    9.26  0.2561E+04  0.1206E+03
  23   17    1    3.22   12.28  0.3395E+04  0.1111E+03
   6   28    2    3.22    8.96  0.2478E+04  0.9253E+02
   5   28    3    3.24    8.80  0.2432E+04  0.1220E+03
   5   28    0    3.25    8.68  0.4464E+04  0.1848E+03
  15   24    3    3.25    8.73  0.2414E+04  0.9135E+02
  19   20    8    3.26    8.09  0.2238E+04  0.9795E+02
  27    5    3    3.34    8.17  0.3245E+04  0.1077E+03
   7   26    6    3.38   10.26  0.4077E+04  0.8989E+02
  15   22    7    3.40    8.28  0.4610E+04  0.9768E+02
  26    4    7    3.42    8.84  0.4926E+04  0.1122E+03
  20   17    6    3.46    9.50  0.5294E+04  0.1167E+03
   7   24   12    3.47   11.57  0.6444E+04  0.1037E+03
  26    3    4    3.49    9.72  0.5414E+04  0.1435E+03
   5   25    9    3.50    9.35  0.5206E+04  0.1114E+03
  20   17    2    3.50   10.28  0.5726E+04  0.1228E+03
   4   26    2    3.51    8.06  0.4492E+04  0.1261E+03
   9   23   11    3.54    8.96  0.7069E+04  0.1081E+03
   0   26    2    3.55    8.75  0.1290E+05  0.2284E+03
  10    0   30    3.66    8.53  0.1241E+05  0.2236E+03
  24    7    1    3.68    8.40  0.6628E+04  0.1264E+03
  24    3    6    3.73    9.12  0.8736E+04  0.1397E+03
   8   23    3    3.78   13.24  0.1267E+05  0.1568E+03
   4   22    9    3.95    8.57  0.1033E+05  0.1532E+03
  20   10    6    4.03    9.57  0.1153E+05  0.1567E+03
   0   21    9    4.18    9.12  0.2391E+05  0.3723E+03
  17   13    6    4.21    8.82  0.1211E+05  0.1558E+03
   9   17    7    4.62    9.24  0.1849E+05  0.2064E+03
  13   13    9    4.69    8.29  0.1659E+05  0.1895E+03
  16    9    8    4.75    9.71  0.1942E+05  0.2208E+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

cpu time used                 17.5 sec
elapsed wall-clock time        7.4 sec