Tips and Tricks

P1 data collection / Pilatus

According to the classical paper (Z. Dauter (1999), Acta Cryst D55, 1703), the required rotation range for native data in space group P1 is 180°, and for anomalous data is 180° + 2 theta_max (theta is the diffraction angle). In the case of the standard geometry (direct beam vertical to, and central upon, the detector), this leads to 2-fold redundancy.
However, experience shows that collection of a few degrees more than that is a good idea, as the scaling will be more stable. So we regularly collect 200° for native data.
The Pilatus 6M detector at the SLS is composed of many panels, and therefore has horizontal and vertical dead areas. This generally lowers completeness, and the effect is particularly noticeable in P1. Untested idea: it may be good to make sure (if necessary, by moving the Pilatus) that the direct beam is not at a crossing between horizontal and vertical dead areas, nor at the middle of a panel (because this avoids that equivalent reflections suffer the same fate).

SAD/MAD data reduction

Run CORRECT twice, with STRICT_ABSORPTION_CORRECTION=TRUE and STRICT_ABSORPTION_CORRECTION=FALSE, and compare the results. I find that the anomalous signal in SeMet-SAD/MAD is significantly enhanced in the "Anomal Corr" and the "SigAno" disciplines with STRICT_ABSORPTION_CORRECTION=TRUE (which used to be the default in older versions but currently is not the default).

Example: 269 frames, 0.5°/frame, F222; STRICT_ABSORPTION_CORRECTION=TRUE 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

    9.24       14085    4860      5073       95.8%       2.9%      3.5%    13978   26.78     3.7%     2.8%    66%   1.623    2115
    6.59       24901    8560      8869       96.5%       4.6%      4.6%    24757   19.46     5.7%     5.5%    46%   1.356    3880
    5.40       32411   11152     11422       97.6%       6.8%      6.6%    32194   14.14     8.4%     9.2%    28%   1.085    5121
    4.68       37640   13022     13499       96.5%       6.7%      6.4%    37340   13.99     8.4%    10.0%    21%   1.017    5924
    4.19       42764   14793     15307       96.6%       7.7%      7.2%    42425   12.59     9.5%    11.9%    19%   1.021    6746
    3.83       48129   16600     16938       98.0%      11.4%     11.2%    47750    8.99    14.1%    18.6%    13%   0.914    7648
    3.55       52640   18097     18333       98.7%      15.8%     16.1%    52229    6.61    19.5%    26.9%    10%   0.840    8384
    3.32       56093   19557     19723       99.2%      24.3%     25.5%    55490    4.41    30.0%    42.9%     8%   0.781    8941
    3.13       37869   18334     21008       87.3%      33.9%     36.3%    32035    2.33    43.6%    69.9%     6%   0.741    5214
   total      346532  124975    130172       96.0%       9.5%      9.6%   338198    9.77    11.8%    18.8%    21%   0.964   53973

STRICT_ABSORPTION_CORRECTION=FALSE (default since Version May 8, 2007):

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

    9.24       14082    4858      5073       95.8%       3.0%      3.6%    13975   26.06     3.7%     2.9%    63%   1.530    2115
    6.59       24893    8554      8869       96.4%       4.7%      4.7%    24749   19.08     5.8%     5.6%    42%   1.287    3876
    5.40       32407   11147     11422       97.6%       6.8%      6.7%    32190   13.93     8.4%     9.2%    25%   1.035    5118
    4.68       37631   13016     13499       96.4%       6.8%      6.5%    37331   13.76     8.5%    10.1%    16%   0.946    5915
    4.19       42726   14775     15307       96.5%       7.8%      7.3%    42387   12.40     9.7%    12.1%     9%   0.889    6733
    3.83       48125   16600     16938       98.0%      11.4%     11.2%    47746    8.89    14.2%    18.5%     3%   0.813    7646
    3.55       52642   18095     18333       98.7%      15.8%     16.1%    52231    6.55    19.5%    26.7%     4%   0.773    8383
    3.32       56102   19563     19723       99.2%      24.3%     25.6%    55499    4.39    30.1%    42.9%     3%   0.743    8943
    3.13       37830   18318     21008       87.2%      34.9%     37.0%    31996    2.32    45.0%    70.5%     2%   0.709    5206
   total      346438  124926    130172       96.0%       9.6%      9.7%   338104    9.62    11.9%    18.8%    15%   0.892   53935