SSX

 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  CC(1/2)  Anomal  SigAno   Nano
   LIMIT     OBSERVED  UNIQUE  POSSIBLE     OF DATA   observed  expected                                      Corr

     8.03        3014     908       958       94.8%      44.5%     42.0%     2896    2.55     52.1%    65.0*     3    0.983     231
     5.68        5502    1679      1788       93.9%      46.8%     42.5%     5239    2.50     54.8%    50.3*     6    1.001     390
     4.64        6996    2164      2292       94.4%      47.5%     42.3%     6656    2.48     55.9%    68.4*     5    1.080     495
     4.01        8079    2580      2735       94.3%      48.7%     42.5%     7591    2.38     57.3%    50.0*     2    1.106     557
     3.59        9167    2904      3099       93.7%      52.1%     42.7%     8694    2.36     61.7%    43.6*    -6    1.017     599
     3.28       10276    3226      3397       95.0%      53.3%     43.3%     9728    2.35     62.8%    36.0*     1    1.104     708
     3.03       11040    3472      3687       94.2%      54.5%     44.3%    10500    2.17     64.2%    44.4*     2    1.044     728
     2.84       12022    3771      3977       94.8%      55.9%     47.2%    11424    1.97     65.8%    36.2*     3    0.999     835
     2.68       12705    3985      4227       94.3%      58.5%     51.0%    12065    1.78     68.8%    37.8*    -3    0.934     898
     2.54       13370    4252      4489       94.7%      59.5%     56.2%    12670    1.61     70.5%    30.1*     4    0.887     869
     2.42       14299    4505      4744       95.0%      62.4%     63.6%    13594    1.46     73.7%    30.2*    -2    0.824     979
     2.32       14835    4647      4915       94.5%      63.8%     70.0%    14083    1.35     75.1%    29.9*    -2    0.765    1041
     2.23       15599    4917      5181       94.9%      65.7%     72.6%    14809    1.31     77.5%    27.6*    -1    0.756    1075
     2.15       15888    4965      5272       94.2%      65.1%     78.6%    15117    1.28     76.9%    26.8*    -2    0.708    1115
     2.07       16872    5324      5601       95.1%      69.1%     88.1%    16035    1.14     81.6%    22.2*     3    0.687    1119
     2.01       16856    5349      5649       94.7%      73.4%     92.5%    15988    1.06     86.5%    19.7*    -3    0.673    1144
     1.95       17842    5666      5976       94.8%      76.7%    105.9%    16959    0.97     90.8%    20.7*    -8    0.606    1189
     1.89       18102    5767      6069       95.0%      84.4%    127.9%    17152    0.85     99.9%    15.1*    -1    0.590    1183
     1.84       18633    5933      6256       94.8%      92.8%    162.0%    17667    0.72    109.8%    17.6*     0    0.533    1236
     1.80       15519    5405      6479       83.4%     103.0%    194.1%    14280    0.58    122.7%    18.2*     1    0.503     940
    total      256616   81419     86791       93.8%      54.3%     51.3%   243147    1.43     64.0%    64.6*     0    0.788   17331

pointless xdsin temp.ahkl

Scores for each symmetry element

Nelmt  Lklhd  Z-cc    CC        N  Rmeas    Symmetry & operator (in Lattice Cell)

  1   0.854   5.41   0.54     801  0.706     identity
  2   0.842   4.62   0.46     785  0.819 **  2-fold l ( 0 0 1) {-h,-k,l}
  3   0.867   5.13   0.51     746  0.912 **  2-fold k ( 0 1 0) {-h,k,-l}
  4   0.837   5.64   0.56     735  0.807 **  2-fold h ( 1 0 0) {h,-k,-l}
  5   0.869   4.96   0.50     742  0.757 **  2-fold   ( 1-1 0) {-k,-h,-l}
  6   0.846   5.52   0.55     719  0.789 **  2-fold   ( 1 1 0) {k,h,-l}
  7   0.852   5.44   0.54    1325  1.146 **  4-fold l ( 0 0 1) {-k,h,l}{k,-h,l}
...
...
Best Solution:    space group P 42 21 2

   Reindex operator:                   [k,l,h]                 
   Laue group probability:             0.989
   Systematic absence probability:     0.915
   Total probability:                  0.905
   Space group confidence:             0.874
   Laue group confidence               0.986

   Unit cell:   79.10  79.10  38.30     90.00  90.00  90.00

   79.10 to  13.70   - Resolution range used for Laue group search

   79.10 to   1.80   - Resolution range in file, used for systematic absence check

   Number of batches in file:      3

The data do not appear to be twinned, from the L-test

$$ <!--SUMMARY_END-->


HKLIN spacegroup: P 1  primitive triclinic

$TEXT:Warning:$$ $$

The input crystal system is primitive triclinic
 (Cell:   38.30  79.10  79.10     90.00  90.00  90.00)
The crystal system chosen for output is primitive tetragonal
 (Cell:   79.10  79.10  38.30     90.00  90.00  90.00)

SPACE_GROUP_NUMBER= 94 UNIT_CELL_CONSTANTS= 79.1 79.1 38.3 90 90 90 OUTPUT_FILE=temp.ahkl SAVE_CORRECTION_IMAGES=FALSE FRIEDEL'S_LAW=TRUE REIDX=0 1 0 0 0 0 1 0 1 0 0 0

 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  CC(1/2)  Anomal  SigAno   Nano
   LIMIT     OBSERVED  UNIQUE  POSSIBLE     OF DATA   observed  expected                                      Corr

     8.03        2978     167       167      100.0%      53.6%     45.8%     2978    5.94     55.1%    99.2*    22    1.190      76
     5.68        5488     274       274      100.0%      54.0%     46.1%     5488    6.12     55.4%    97.0*    20    0.915     175
     4.64        6976     338       338      100.0%      55.4%     46.1%     6976    6.25     57.0%    99.1*    15    0.983     237
     4.01        8069     390       390      100.0%      57.5%     46.3%     8069    6.01     59.0%    93.7*     8    0.991     294
     3.59        9191     440       440      100.0%      63.9%     46.7%     9191    5.80     65.5%    89.2*     3    1.071     338
     3.28       10239     474       474      100.0%      63.8%     47.0%    10239    5.85     65.4%    89.4*     4    1.119     375
     3.03       11037     511       511      100.0%      66.0%     47.5%    11037    5.33     67.6%    91.7*     3    1.068     412
     2.84       12014     547       547      100.0%      69.6%     49.1%    12014    4.80     71.2%    82.2*    -1    1.092     447
     2.68       12698     580       580      100.0%      72.2%     51.0%    12698    4.34     73.9%    83.8*    -7    0.969     478
     2.54       13360     612       612      100.0%      73.5%     54.1%    13360    3.98     75.3%    73.4*     4    1.025     511
     2.42       14299     642       642      100.0%      76.8%     58.2%    14299    3.59     78.6%    57.0*     6    1.016     545
     2.32       14827     667       667      100.0%      77.8%     62.3%    14827    3.38     79.6%    70.3*     1    0.924     563
     2.23       15588     698       698      100.0%      79.5%     64.6%    15588    3.22     81.3%    64.9*    -1    0.914     597
     2.15       15888     705       705      100.0%      79.3%     68.0%    15888    3.23     81.1%    52.5*    -5    0.882     614
     2.07       16867     754       754      100.0%      82.7%     74.7%    16867    2.92     84.6%    50.1*     3    0.920     647
     2.01       16847     754       754      100.0%      86.1%     77.3%    16847    2.73     88.1%    47.6*    -3    0.839     658
     1.95       17842     799       799      100.0%      90.4%     86.7%    17842    2.47     92.4%    49.3*     1    0.822     696
     1.89       18095     810       811       99.9%      96.8%    101.2%    18095    2.21     99.1%    44.6*    -4    0.773     707
     1.84       18633     829       829      100.0%     106.4%    126.3%    18633    1.90    108.9%    39.6*    -6    0.730     736
     1.80       15510     824       863       95.5%     118.1%    151.4%    15500    1.46    121.2%    32.3*     2    0.688     699
    total      256446   11815     11855       99.7%      64.9%     51.6%   256436    3.61     66.5%    97.9*     1    0.910    9805

xscale_isocluster -dim 2 -clu 2 temp.ahkl

yields a iso.pdb which is far from a single cluster; it is a severely elongated single cloud. We must now investigate whether the data have lower than tetragonal symmetry. XSCALEing with

SPACE_GROUP_NUMBER=19
UNIT_CELL_CONSTANTS=38.3 79.1 79.1 90 90 90

gives a new temp.ahkl, with orthorhombic symmetry.

xscale_isocluster -dim 2 -clu 2 temp.ahkl

gives

psi=  0.1692468      nhalo=           0

cluster: 1 center: 2 elements: 51 core: 51 halo: 0 cluster: 2 center: 6 elements: 49 core: 49 halo: 0 and prepares XSCALE.1.INP (and XSCALE.2.INP for further use.

coot iso.pdb 

shows

thus two well separated clouds.

Using XSCALE.1.INP with its 51 XDS_ASCII.HKL, and changing !INCLUDE RESOLUTION_RANGE= 0 0 to FRIEDEL'S_LAW=TRUE, we get

 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  CC(1/2)  Anomal  SigAno   Nano
   LIMIT     OBSERVED  UNIQUE  POSSIBLE     OF DATA   observed  expected                                      Corr

     8.03        1493     297       306       97.1%      11.8%     23.7%     1467    6.04     13.0%    98.2*    52*   0.662     123
     5.68        2829     514       521       98.7%      18.9%     24.2%     2796    5.98     20.9%    96.1*    26*   0.778     258
     4.64        3576     638       646       98.8%      23.3%     24.2%     3554    6.07     25.7%    93.3*    12    0.829     346
     4.01        4140     748       756       98.9%      28.2%     24.5%     4105    5.84     31.0%    89.4*    -5    0.818     418
     3.59        4735     838       852       98.4%      30.9%     25.0%     4709    5.72     33.9%    86.7*     5    0.983     470
     3.28        5268     912       921       99.0%      34.7%     25.8%     5228    5.52     38.0%    85.9*     0    1.005     533
     3.03        5664     982       994       98.8%      37.8%     27.4%     5634    4.90     41.4%    82.1*     4    1.031     563
     2.84        6114    1065      1068       99.7%      40.4%     31.7%     6082    4.13     44.4%    82.5*     5    0.963     613
     2.68        6486    1127      1133       99.5%      44.5%     37.2%     6450    3.54     48.9%    74.8*     1    0.824     644
     2.54        6819    1188      1197       99.2%      48.2%     44.6%     6784    3.01     53.0%    70.4*     1    0.816     709
     2.42        7278    1249      1259       99.2%      51.9%     54.7%     7249    2.56     56.9%    70.6*     4    0.751     756
     2.32        7595    1297      1304       99.5%      55.9%     63.4%     7555    2.26     61.5%    58.5*     4    0.729     809
     2.23        7943    1361      1371       99.3%      57.8%     66.4%     7903    2.16     63.3%    63.5*    -3    0.687     844
     2.15        8093    1375      1385       99.3%      60.1%     75.4%     8054    2.03     65.9%    66.7*     3    0.664     860
     2.07        8561    1476      1482       99.6%      64.8%     88.3%     8512    1.76     71.1%    53.0*     7    0.640     914
     2.01        8613    1473      1482       99.4%      68.3%     95.8%     8570    1.60     74.9%    60.6*    -1    0.628     928
     1.95        9048    1566      1571       99.7%      73.1%    112.2%     9004    1.41     80.2%    56.7*    -3    0.571     966
     1.89        9236    1580      1593       99.2%      82.6%    142.1%     9204    1.19     90.8%    56.3*    -5    0.504    1000
     1.84        9467    1618      1631       99.2%      92.8%    180.0%     9432    0.96    101.9%    43.2*     4    0.467    1007
     1.80        7927    1570      1701       92.3%     104.8%    225.2%     7811    0.70    116.1%    42.6*    -5    0.425     785
    total      130885   22874     23173       98.7%      38.3%     41.0%   130103    2.77     42.1%    92.0*     3    0.703   13546