Hi Robert,

your completeness is only about 90 % on average in shells of reasonably intensity.
I presume Eleanor would love to see the FObs Fcalc plots from Refmac to get a better idea in which resolution region there are pronounced differences.

Cheers
Christian


On Thu, Nov 7, 2019 at 2:52 PM Robert S Phillips <[log in to unmask]> wrote:
I have several data sets of Salmonella tryptophan synthase with different ligands bound in the beta-site.  The data look good, with high resolution, and reasonable Rmeas.  The ligand density is very clear.  However, refinement seems to be stuck at Rfree = 22%.  For this resolution (~1.4 A) it should be much better.  What could be the problem?

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

     3.36       32693    9651     10592       91.1%       4.4%      4.4%    32413   25.04      5.2%    99.5*   -25    0.664    5619
     2.37       60677   18085     18996       95.2%       7.3%      6.2%    60528   14.98      8.7%    99.4*   -11    0.851    9578
     1.94       75443   22363     24467       91.4%      19.2%     18.1%    74927    7.24     22.9%    98.3*   -12    0.746   12521
     1.68       98569   27401     28903       94.8%      55.8%     61.7%    98306    2.95     65.8%    92.5*   -10    0.605   19049
     1.50       92322   29771     32735       90.9%     126.4%    149.8%    90480    1.04    152.2%    66.2*   -11    0.556   14412
     1.37       83172   33456     36126       92.6%     230.1%    294.2%    79506    0.42    291.8%    30.0*   -10    0.522    7366
     1.27       58312   26805     39186       68.4%     433.1%    576.6%    52513    0.17    561.4%    12.4*    -7    0.487    3528
     1.19       22864   13015     42131       30.9%     756.0%   1028.6%    17850    0.06   1021.4%     3.5     -4    0.469     546
     1.12        5556    4284     44785        9.6%     757.7%    997.8%     2544    0.03   1071.6%     0.4      0    0.000       0
    total      529608  184831    277921       66.5%      10.2%     10.6%   509067    4.36     12.2%    99.7*   -12    0.642   72619

Robert S. Phillips
Professor of Chemistry and of Biochemistry and Molecular Biology 
University of Georgia
Athens, GA 30602
Phone: (706) 542-1996
Fax: (706) 542-9454
E-mail: [log in to unmask]
Web:  http://tryptophan.net

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