1Y13

The data for this project were provided by Jürgen Bosch (SGPP). The structure is deposited in the PDB, with a resolution of 2.2 A in spacegroup P4(3)2(1)2 (#96), solved with SAD.

dataset E1

These are the spacegroup statistics from CORRECT.LP - they obviously indicate an orthorhombic spacegroup.

SPACE-GROUP         UNIT CELL CONSTANTS            UNIQUE   Rmeas  COMPARED  LATTICE-
  NUMBER      a      b      c   alpha beta gamma                            CHARACTER

      5     145.8  145.7  131.4  90.0  90.0  90.0    9735    24.5    23176    10 mC
     75     103.1  103.1  131.4  90.0  90.0  90.0    5262    23.4    27649    11 tP
     89     103.1  103.1  131.4  90.0  90.0  90.0    2911    22.8    30000    11 tP
     21     145.7  145.8  131.4  90.0  90.0  90.0    5270    23.2    27641    13 oC
      5     145.7  145.8  131.4  90.0  90.0  90.0    9681    24.2    23230    14 mC
      1     102.9  103.2  131.4  90.0  90.0  89.9   18040     6.9    14871    31 aP
  *  16     102.9  103.2  131.4  90.0  90.0  90.0    5568     9.1    27343    32 oP
      3     103.2  102.9  131.4  90.0  90.0  90.0   10536     9.5    22375    35 mP
      3     102.9  103.2  131.4  90.0  90.0  90.0   10496     8.3    22415    33 mP
      3     102.9  131.4  103.2  90.0  90.1  90.0    9770     7.3    23141    34 mP
      1     102.9  103.2  131.4  90.0  90.0  90.1   18040     6.9    14871    44 aP

...

      NOTE:      Friedel pairs are treated as different reflections.

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

    6.23       17389    5807      6045       96.1%       2.4%      2.8%    17277   35.83     3.0%     2.0%    66%   1.553    2434
    4.43       32116   10536     10787       97.7%       2.7%      3.0%    32057   33.78     3.3%     2.4%    55%   1.272    4762
    3.62       41900   13700     13961       98.1%       3.4%      3.4%    41793   27.98     4.1%     3.6%    38%   1.115    6295
    3.14       51146   16371     16513       99.1%       5.4%      5.3%    50967   18.89     6.6%     7.2%    20%   0.961    7625
    2.81       59159   18627     18675       99.7%      12.7%     13.2%    58877    9.82    15.4%    18.0%     8%   0.818    8716
    2.56       65525   20596     20651       99.7%      28.5%     30.2%    65130    5.19    34.5%    40.4%     3%   0.757    9629
    2.37       71579   22491     22533       99.8%      62.6%     67.1%    71068    2.60    75.6%    88.8%     1%   0.694   10498
    2.22       74065   23837     24094       98.9%      97.9%     97.0%    73444    1.59   118.8%   139.8%    11%   0.738   11051
    2.09       65776   24379     25674       95.0%     133.3%    140.6%    63647    0.90   166.4%   216.0%     1%   0.651   10380
   total      478655  156344    158933       98.4%       6.5%      6.8%   474260   10.65     7.9%    22.5%    16%   0.852   71390


NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES  492346
NUMBER OF REJECTED MISFITS                           13342
NUMBER OF SYSTEMATIC ABSENT REFLECTIONS                  0
NUMBER OF ACCEPTED OBSERVATIONS                     479004

To my surprise, pointless does not agree: