Generate File TITLE:   Raw data wedge from VTA_01_###.mar2300 1 to 53 at lambda= 0.843
 Crystal Identifier:    VTA_01



 *** WARNING *** No attempt will be made to measure overloaded reflections
 Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD  I/SIGI  I/SIGI   Rsym  Nsym SDRAT
                                                                                                             overall (at 1.1A)
     1   0.00   0.03   -0.01  174.6  1.000     4    20  -0.01   0.02  0.038     0.5    1301   4070     0  1217   36   15.0     0.8    0.166   10   2.5
     2   0.01   0.02    0.00  174.7  1.000     4    19  -0.02   0.01  0.037     0.7    1328   4065     0  1227   28   15.7     0.8    0.493    2   0.8
     3   0.00   0.02    0.00  174.7  1.000     5    18  -0.02   0.01  0.038     0.7    1408   3926     0  1209   36   15.8     0.9    0.059    6   2.8
     4   0.00   0.01    0.00  174.7  1.000     5    19  -0.03   0.01  0.040     0.6    1428   3871     0  1168   32   16.3     1.0    0.171    8   2.7
     5   0.00   0.03    0.00  174.7  1.000     4    19  -0.03   0.00  0.044     0.9    1433   3820     0  1185   31   15.8     0.7    0.085   20   3.1
     6   0.00   0.02    0.00  174.7  1.000     5    19  -0.03   0.01  0.033     0.7    1455   3844     0  1169   34   16.1     0.7    0.010   10   0.7
     7   0.00   0.02    0.00  174.7  1.000     5    19  -0.02   0.01  0.046     0.8    1439   3826     0  1150   39   15.3     0.8    0.125   12   3.7
     8   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.041     0.6    1411   3865     0  1214   37   15.4     0.7    0.032    8   1.6
     9   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.044     0.7    1440   3816     0  1181   31   16.4     0.8    0.067    6   3.6


 RESULTS OF POSTREFINEMENT
  3 successive pairs of images will be used
 Each image will have its own missetting angles
 Initial cell parameters  65.693  65.693  47.124  90.00  90.00  90.00
 Initial missetting angles   -0.001   -0.034   -0.028
 Cell parameters are not refined
 Beam parameters are being refined
 Input values (degrees): mosaic spread (EPS) 0.406 horizontal divergence (DIVH) 0.000 vertical divergence (DIVV) 0.000
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR
    1     Post refinement was not performed for this image
    2      0.00    -0.03    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.041   433
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
    3      0.00    -0.04    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.038   949
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
    4      0.00    -0.04    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.037  1459
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
    5      0.00    -0.04    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.034  1520
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
    6      0.00    -0.04    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.033  1519
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
    7      0.00    -0.04    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.033  1524
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
    8      0.00    -0.04    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.033  1512
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
    9      0.00    -0.04    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.033  1482
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00



 *** WARNING *** No attempt will be made to measure overloaded reflections
 Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD  I/SIGI  I/SIGI   Rsym  Nsym SDRAT
                                                                                                             overall (at 1.1A)
    10   0.00   0.03    0.00  174.7  1.000     4    19  -0.03   0.01  0.041     0.8    1491   3737     1  1172   38   15.7     0.7    0.053    8   3.2
    11   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.039     0.9    1491   3770     0  1151   40   16.9     0.9    0.023   16   1.9
    12   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.039     0.8    1464   3762     0  1170   34   15.8     0.9    0.045    6   2.3
    13   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.044     0.8    1512   3690     1  1153   35   15.4     0.8    0.068   18   2.5
    14   0.00   0.02    0.00  174.7  1.000     4    20  -0.03   0.01  0.044     0.8    1447   3776     0  1161   36   16.3     0.5    0.027   12   2.0
    15   0.00   0.03    0.00  174.7  1.000     4    20  -0.03   0.01  0.038     0.8    1508   3752     0  1200   43   15.6     0.7    0.055    8   1.9
    16   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.042     0.8    1496   3690     0  1161   37   16.0     0.9    0.094    6   1.7
    17   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.041     0.7    1477   3750     0  1182   33   16.4     0.9    0.121   26   1.5
    18   0.00   0.03    0.00  174.7  1.000     4    19  -0.03   0.01  0.040     0.8    1486   3750     0  1165   37   15.1     0.7    0.143   29   2.3


 RESULTS OF POSTREFINEMENT
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR
   10      0.00    -0.05    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1518
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   11      0.00    -0.05    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.030  1576
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   12      0.00    -0.05    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.030  1554
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   13      0.00    -0.05    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1554
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   14      0.00    -0.05    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1512
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   15      0.00    -0.06    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1568
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   16      0.00    -0.05    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1499
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   17      0.00    -0.06    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1508
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   18      0.00    -0.06    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1487
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00



 *** WARNING *** No attempt will be made to measure overloaded reflections
 Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD  I/SIGI  I/SIGI   Rsym  Nsym SDRAT
                                                                                                             overall (at 1.1A)
    19   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.047     0.9    1517   3740     0  1191   37   15.5     0.7    0.102   16   2.0
    20   0.00   0.03    0.00  174.7  1.000     5    19  -0.03   0.01  0.039     0.7    1443   3753     0  1146   32   15.5     0.6    1.039    8   1.3
    21   0.00   0.01    0.00  174.7  1.000     5    19  -0.03   0.00  0.038     0.7    1490   3737     1  1152   41   15.4     0.5    0.034   16   0.9
    22   0.00   0.01    0.00  174.7  1.000     5    19  -0.03   0.01  0.039     0.7    1415   3847     2  1254   37   14.9     0.5    1.029   20   1.3
    23   0.00   0.01    0.00  174.7  1.000     5    19  -0.03   0.01  0.044     0.7    1384   3910     1  1200   33   14.4     0.6    0.322   40   2.4
    24   0.00   0.02    0.00  174.7  1.000     5    19  -0.03   0.01  0.038     0.9    1486   3778     0  1188   38   15.3     0.8    0.373   30   1.4
    25   0.00   0.02    0.00  174.7  1.000     5    20  -0.03   0.01  0.042     0.7    1443   3766     1  1189   35   14.4     0.6    0.167   34   1.4
    26   0.00   0.02    0.00  174.7  1.000     5    19  -0.03   0.01  0.037     0.8    1488   3813     0  1214   40   16.1     0.6    0.041   30   2.0
    27   0.00   0.02    0.00  174.6  1.000     5    20  -0.03   0.01  0.045     1.0    1456   3731     1  1247   35   15.1     0.7    0.333   24   1.5


 RESULTS OF POSTREFINEMENT
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR
   19      0.00    -0.07    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.36   0.00   0.00   0.031  1527
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   20      0.00    -0.06    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.031  1547
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   21      0.00    -0.06    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.032  1481
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   22     -0.01    -0.07    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.031  1461
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   23     -0.01    -0.07    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.030  1490
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   24     -0.01    -0.07    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.030  1533
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   25     -0.01    -0.07    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.032  1561
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   26     -0.01    -0.08    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.033  1539
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   27     -0.01    -0.08    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.37   0.00   0.00   0.032  1512
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00



 *** WARNING *** No attempt will be made to measure overloaded reflections
 Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD  I/SIGI  I/SIGI   Rsym  Nsym SDRAT
                                                                                                             overall (at 1.1A)
    28   0.00   0.01    0.00  174.6  1.000     5    20  -0.02   0.01  0.042     0.6    1503   3777     1  1227   40   15.5     0.5    0.034   22   1.2
    29   0.00   0.01    0.00  174.6  1.000     5    19  -0.03   0.01  0.046     0.7    1411   3885     0  1196   43   14.4     0.8    0.213   24   1.6
    30   0.00   0.01    0.00  174.6  1.000     5    19  -0.03   0.01  0.045     0.9    1413   3896     1  1230   35   14.6     1.1    0.093   16   1.1
    31   0.00   0.03    0.00  174.6  1.000     5    19  -0.03   0.01  0.044     0.7    1412   3859     0  1249   36   14.0     0.9    0.127   18   1.4
    32   0.00   0.02    0.00  174.6  1.000     4    19  -0.03   0.01  0.051     0.8    1391   3951     1  1272   34   14.1     0.7    0.040   18   1.3
    33   0.00   0.03    0.00  174.6  1.000     4    19  -0.03   0.01  0.039     0.7    1388   4032     1  1273   31   15.8     1.0    0.032   22   1.5
    34   0.00   0.03    0.00  174.6  1.000     4    19  -0.03   0.01  0.043     0.7    1339   4033     0  1284   35   14.5     0.4    0.029   16   1.9
    35   0.00   0.01    0.00  174.6  1.000     5    19  -0.03   0.01  0.043     0.8    1342   4031     0  1258   28   15.0     0.9    0.042   18   2.0
    36   0.00   0.03    0.00  174.6  1.000     4    19  -0.03   0.01  0.046     0.8    1339   4015     1  1263   27   14.4     0.9    0.065   16   1.4


 RESULTS OF POSTREFINEMENT
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR
   28     -0.01    -0.08    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.030  1470
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   29     -0.01    -0.08    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.031  1499
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   30     -0.01    -0.09    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.032  1571
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   31     -0.01    -0.09    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.033  1634
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   32     -0.01    -0.09    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.033  1605
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   33     -0.01    -0.09    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.38   0.00   0.00   0.032  1603
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   34     -0.01    -0.09    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.39   0.00   0.00   0.031  1585
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   35     -0.01    -0.09    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.39   0.00   0.00   0.031  1620
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   36     -0.01    -0.10    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.39   0.00   0.00   0.033  1579
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00



 *** WARNING *** No attempt will be made to measure overloaded reflections
 Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD  I/SIGI  I/SIGI   Rsym  Nsym SDRAT
                                                                                                             overall (at 1.1A)
    37   0.00   0.03    0.00  174.6  1.000     4    19  -0.03   0.01  0.044     0.8    1402   4002     1  1317   38   13.6     0.7    0.026   14   2.1
    38   0.00   0.03    0.00  174.6  1.000     4    19  -0.03   0.01  0.046     1.0    1342   4002     0  1295   42   14.8     0.5    0.151   20   1.5
    39   0.00   0.02    0.00  174.7  1.000     4    19  -0.03   0.01  0.039     0.9    1378   4047     1  1313   33   14.0     0.8    0.054   14   1.9
    40   0.00   0.02    0.00  174.6  1.000     4    19  -0.03   0.01  0.039     0.7    1361   4067     1  1337   35   13.8     0.6    0.075   18   1.4
    41   0.00   0.02    0.00  174.6  1.000     4    19  -0.03   0.01  0.045     0.8    1324   4126     0  1301   42   13.9     0.5    0.152   16   1.8
    42   0.00   0.02    0.00  174.6  1.000     4    19  -0.03   0.01  0.048     0.6    1308   4154     0  1253   37   14.1     0.4    0.086    6   3.2
    43   0.00   0.03    0.00  174.6  1.000     4    19  -0.03   0.01  0.046     0.8    1347   4132     0  1329   34   13.9     0.5    0.088    6   1.3
    44   0.00   0.02    0.00  174.6  1.000     4    19  -0.03   0.01  0.041     0.7    1325   4155     1  1351   44   13.7     0.3    0.067  444   1.6
    45   0.00   0.03    0.00  174.6  1.000     4    19  -0.03   0.01  0.041     0.9    1309   4186     1  1314   44   13.5     0.6    0.187   14   2.3


 RESULTS OF POSTREFINEMENT
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR
   37     -0.01    -0.10    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.39   0.00   0.00   0.033  1647
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   38     -0.02    -0.09    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.39   0.00   0.00   0.032  1645
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   39     -0.02    -0.10    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.39   0.00   0.00   0.033  1652
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   40     -0.02    -0.10    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.40   0.00   0.00   0.033  1571
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   41     -0.02    -0.10    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.40   0.00   0.00   0.034  1563
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   42     -0.03    -0.10    -0.04     65.69   65.69   47.12   90.00   90.00   90.00    0.40   0.00   0.00   0.034  1595
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   43     -0.03    -0.11    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.40   0.00   0.00   0.035  1635
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   44     -0.03    -0.11    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.41   0.00   0.00   0.033  1643
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   45     -0.03    -0.11    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.41   0.00   0.00   0.033  1643
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00



 *** WARNING *** No attempt will be made to measure overloaded reflections
 Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting
 IMAGE    CCX    CCY    CCOM   DIST YSCALE  TILT TWIST   ROFF   TOFF  RESID  WRESID    FULL   PART   OVRL  NEG  BAD  I/SIGI  I/SIGI   Rsym  Nsym SDRAT
                                                                                                             overall (at 1.1A)
    46   0.00   0.02    0.00  174.6  1.000     5    18  -0.02   0.01  0.048     0.8    1329   4119     1  1289   30   15.7     1.0    0.049   14   3.8
    47   0.00   0.02    0.00  174.6  1.000     4    18  -0.02   0.01  0.045     0.7    1320   4162     0  1369   39   14.5     0.5    0.052   20   3.1
    48   0.00   0.03    0.00  174.6  1.000     5    18  -0.02   0.01  0.047     0.8    1259   4216     1  1325   44   14.2     0.9    0.145   22   2.4
    49   0.00   0.01    0.00  174.6  1.000     5    18  -0.02   0.01  0.042     0.8    1281   4180     0  1286   39   15.2     0.5    0.039   14   3.7
    50   0.00   0.04    0.00  174.6  1.000     5    18  -0.02   0.01  0.050     0.8    1312   4206     0  1341   32   14.6     0.5    0.280   24   2.8
    51   0.00   0.01    0.00  174.6  1.000     5    18  -0.02   0.01  0.044     0.7    1247   4330     1  1354   41   14.2     0.2    0.177   16   4.8
    52   0.00   0.01    0.00  174.6  1.000     5    18  -0.02   0.01  0.049     0.8    1174   4433     0  1370   37   13.5     0.7    0.388   12   4.8
    53   0.00   0.03    0.00  174.6  1.000     4    18  -0.02   0.01  0.047     0.6    1169   4503     1  1456   30   14.5     0.7    0.174   14   5.5


 RESULTS OF POSTREFINEMENT
 Image     PHIX     PHIY     PHIZ        A        B        C      ALPHA     BETA    GAMMA   MOSAIC   DIVH   DIVV    Resid      NR
   46     -0.03    -0.11    -0.05     65.69   65.69   47.12   90.00   90.00   90.00    0.41   0.00   0.00   0.034  1638
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   47     -0.03    -0.11    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.42   0.00   0.00   0.035  1646
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   48     -0.03    -0.12    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.42   0.00   0.00   0.035  1619
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   49     -0.03    -0.12    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.42   0.00   0.00   0.034  1613
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   50     -0.03    -0.12    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.43   0.00   0.00   0.035  1614
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   51     -0.03    -0.12    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.43   0.00   0.00   0.035  1617
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   52     -0.04    -0.12    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.44   0.00   0.00   0.038  1635
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00
   53     -0.04    -0.12    -0.03     65.69   65.69   47.12   90.00   90.00   90.00    0.44   0.00   0.00   0.039  1706
    sds PSIY   0.00 PSIZ   0.00      0.00    0.00    0.00    0.00    0.00    0.00    0.00   0.00   0.00


 *** Warning messages ***

 *** SERIOUS PROBLEMS ***
 ========================
 The following problems may have a significant effect on data quality
 Action should be taken to eliminate these warnings.

 ERROR IN DETECTOR GAIN
 ======================
 The ratio of the observed variation in background pixels to that
 expected statistically (the BGRATIO) lies outside the range 0.9 to 1.1.
 Actual values: minimum:  0.80  maximum:  0.81
 The most likely explanation is that the GAIN of the detector is incorrect.
 The current GAIN is 1.00 but the observed BGRATIO suggests it should be
 set to 0.65.
 NOTE however that diffuse scatter can lead to an increased value of BGRATIO
 even when the gain is correct.
 Since the gain for any detector should remain constant, it should be worked out
 for a crystal giving strong diffraction and "clean" spots (ie no disorder or
 diffuse scatter)and kept at this value.
 Processing data with an incorrect gain will result in a systematic 
 overestimate of very weak reflections and incorrect standard deviations.


 *** PROBLEMS WORTH CONSIDERING ***
 ==================================
 The following warnings suggest that the processing might be improved
 if appropriate action is taken.

 EXCESSIVE NUMBER OF BADSPOTS
 ============================
 At least some images have rather a lot of badspots (Maximum number  44)
 They are rejected on the basis of: 
 1) Poor profile fit (PKRATIO >3, controlled by REJECTION PKRATIO).
 2) Too large a BGRATIO (too much background variation, controlled by
    REJECTION BGRATIO).
 3) Too large a background gradient (controlled by REJECTION GRADMAX)
 4) Intensity negative and more than 5 sigma.
 Look at the list of badspots to see what category they fall under.

 Not defining the backstop shadow can give large background plane gradients.
 Very intense images can have unusually large gradients, GRADMAX may have to
 be changed from the default
 A pixel dump of the BADSPOTS can be obtained using REJECTION PLOT
 if the reason for their rejection is not clear


 POOR PROFILES IN SOME AREAS
 ===========================
 For 15 profiles the correlation coefficient with the central profile is less than 0.5.
 Smallest correlation coefficient is  0.05
 Possible reasons are:
 1) Very weak diffraction (consider cutting back the resolution)
 2) Errors in cell parameters (check DELX, DELY for the standard profiles).
 3) Genuine variation due to high obliquity (for example).
 4) Presence of zingers or spots from an ice or salt crystal which are much
 stronger than the protein spots. Sometimes these can be rejected using
 the PROFILE CUTOFF keywords.

 A low correlation does NOT necessarily mean that the processing needs to be changed.

 The image number, profile box number and correlation coefficient for
 up to the first 6 occurences are:
   ID BOX CORRLN     ID BOX CORRLN     ID BOX CORRLN     ID BOX CORRLN   
    1   6   0.28      1  11   0.11     10   6   0.23     10  11   0.07
   10  24   0.50     19   6   0.10


 *** THE FOLLOWING ARE MAINLY FOR INFORMATION ***
 ================================================
 In some cases it may be possible to change the processing to eliminate
 some of these warnings.

 SPOT OVERLAP
 ============
 Adjacent spots overlap. This will produce systematic errors in the intensities.
 Note that this warning will arise even if only one pair of spots in
 one area of the detector overlap. Look at the standard profiles to see how
 serious the overlap is.
 The minimum allowed spot separation (SEPARATION keyword) was  1.0 1.0mm.
 The actual spot size determined by the mask optimisation is 1.1 by 1.1mm
 in the centre of the image and the largest spot size is 2.3 by 2.9mm.
 The separation given should be at least as large as the spot size
 in the centre of the image (keyword SEPARATION).
 Check standard profiles carefully to ensure that the optimisation of the
 raster parameters has worked correctly.
 The effective size of the spots can be controlled by PROFILE TOLERANCE 
 keywords. If the peak regions look too large (ie they include too much of the
 tails of the spot), try increasing TOLERANCE (current value 0.030) by
 eg 0.005 and see if profiles look better.
 (Increasing TOLERANCE will decrease spot size).
 As a last resort the profile optimisation can be turned off using keywords
 PROFILE NOOPT.

 In cases of serious overlap, (ie if the pattern is very dense), then the
 SEPARATION CLOSE option should be used (eg SEPARATION  1.0 1.0 CLOSE)
 and it may also help to suppress profile optimisation in these cases
 (PROFILE NOOPT)keyword. See help library for details.

 AVERAGING OF STANDARD PROFILES
 ==============================
 Profile averaging has been performed for some of the standard profiles.
 If possible this should be avoided, eg by accumulating the profiles
 over more images (BLOCK parameter on PROCESS keyword).
 Do not attempt to process spots that are not really there !
 If profiles are being averaged because the RMSBG is too high, but 
 this is because of diffuse scatter, it is best to increase the maximum 
 allowed RMSBG (default value 20.0): PROFILE RMSBG 25 (for example).

 TOO MANY BACKGROUND PIXELS OVERLAPPED BY NEIGHBOURING SPOTS
 ===========================================================
 For some of the standard profiles, more than half the background pixels are
 flagged as being overlapped by neighbouring spots (in the worst case,  86.1%
  are overlapped).
 You should use the SEPARATION CLOSE keywords, eg SEPARATION 1.0 1.0 CLOSE
 Refined detector parameters:
For inline graphs use a Java browser
 Post refinement:
For inline graphs use a Java browser
 Elven plots:
For inline graphs use a Java browser