Data quality metrics extracted from 9cqh.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
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  "version": "0.2.2",
  "uuid": "6ce971a863f4a62ce34b9d2a6eec28ef",
  "space_group_name": "C 1 2 1",
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    "b": 115.493,
    "c": 187.534,
    "alpha": 90.0,
    "beta": 106.8,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "diffraction_limits_estimated": {
    "eigenvalues": [2.00600, 2.38700, 2.54700],
    "eigenvectors": [
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      [0.00000, 1.00000, 0.00000],
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    ]
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  "signal_type": "local <I/sigmaI>",
  "signal_cutoff": 1.20,
  "anisotropic_diffraction": true,
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    "number_observations_unique": 150858,
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        "type": "R(meas)",
        "value": 0.1051
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      {
        "type": "R(pim)",
        "value": 0.0575
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      {
        "type": "I/SigI",
        "value": 8.24
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      {
        "type": "CompletenessSpherical",
        "value": 61.5
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      {
        "type": "CompletenessEllipsoidal",
        "value": 92.1
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      {
        "type": "Redundancy",
        "value": 3.22
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      {
        "type": "CC(1/2)",
        "value": 0.996
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      {
        "type": "CompletenessAnoSpherical",
        "value": 54.5
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      {
        "type": "CompletenessAnoEllipsoidal",
        "value": 82.1
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      {
        "type": "RedundancyAno",
        "value": 1.70
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      {
        "type": "CC(ano)",
        "value": 0.018
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      {
        "type": "SigAno",
        "value": 0.785
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          "type": "R(pim)",
          "value": 0.0293
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        {
          "type": "I/SigI",
          "value": 20.32
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        {
          "type": "CompletenessSpherical",
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        {
          "type": "CompletenessEllipsoidal",
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        {
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          "type": "CC(1/2)",
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        {
          "type": "RedundancyAno",
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          "type": "R(pim)",
          "value": 0.0351
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        {
          "type": "I/SigI",
          "value": 18.00
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        {
          "type": "CompletenessSpherical",
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        {
          "type": "CompletenessEllipsoidal",
          "value": 99.1
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          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
          "value": 0.994
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          "type": "CompletenessAnoSpherical",
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          "type": "CompletenessAnoEllipsoidal",
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        {
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        {
          "type": "CompletenessEllipsoidal",
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          "type": "CC(1/2)",
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        {
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        {
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        {
          "type": "CompletenessEllipsoidal",
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        {
          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
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        {
          "type": "CompletenessAnoSpherical",
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        {
          "type": "CompletenessAnoEllipsoidal",
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        {
          "type": "RedundancyAno",
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        {
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          "value": 0.021
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        {
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        {
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    {
      "resolution_limits": [2.527,2.467],
      "number_observations": 24729,
      "number_observations_unique": 7544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6090
        },
        {
          "type": "R(meas)",
          "value": 0.7286
        },
        {
          "type": "R(pim)",
          "value": 0.3967
        },
        {
          "type": "I/SigI",
          "value": 2.09
        },
        {
          "type": "CompletenessSpherical",
          "value": 82.5
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 90.0
        },
        {
          "type": "Redundancy",
          "value": 3.28
        },
        {
          "type": "CC(1/2)",
          "value": 0.720
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 73.8
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 80.2
        },
        {
          "type": "RedundancyAno",
          "value": 1.71
        },
        {
          "type": "CC(ano)",
          "value": -0.000
        },
        {
          "type": "SigAno",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [2.467,2.392],
      "number_observations": 24166,
      "number_observations_unique": 7544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5780
        },
        {
          "type": "R(meas)",
          "value": 0.6952
        },
        {
          "type": "R(pim)",
          "value": 0.3828
        },
        {
          "type": "I/SigI",
          "value": 2.13
        },
        {
          "type": "CompletenessSpherical",
          "value": 59.5
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 79.4
        },
        {
          "type": "Redundancy",
          "value": 3.20
        },
        {
          "type": "CC(1/2)",
          "value": 0.731
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 51.0
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 67.9
        },
        {
          "type": "RedundancyAno",
          "value": 1.68
        },
        {
          "type": "CC(ano)",
          "value": -0.001
        },
        {
          "type": "SigAno",
          "value": 0.769
        }
      ]
    },
    {
      "resolution_limits": [2.392,2.278],
      "number_observations": 23889,
      "number_observations_unique": 7541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5243
        },
        {
          "type": "R(meas)",
          "value": 0.6322
        },
        {
          "type": "R(pim)",
          "value": 0.3496
        },
        {
          "type": "I/SigI",
          "value": 2.25
        },
        {
          "type": "CompletenessSpherical",
          "value": 33.1
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 70.3
        },
        {
          "type": "Redundancy",
          "value": 3.17
        },
        {
          "type": "CC(1/2)",
          "value": 0.755
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 25.7
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 54.7
        },
        {
          "type": "RedundancyAno",
          "value": 1.69
        },
        {
          "type": "CC(ano)",
          "value": 0.012
        },
        {
          "type": "SigAno",
          "value": 0.760
        }
      ]
    },
    {
      "resolution_limits": [2.278,2.006],
      "number_observations": 24531,
      "number_observations_unique": 7544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6556
        },
        {
          "type": "R(meas)",
          "value": 0.7847
        },
        {
          "type": "R(pim)",
          "value": 0.4272
        },
        {
          "type": "I/SigI",
          "value": 1.83
        },
        {
          "type": "CompletenessSpherical",
          "value": 9.7
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 60.7
        },
        {
          "type": "Redundancy",
          "value": 3.25
        },
        {
          "type": "CC(1/2)",
          "value": 0.662
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 6.1
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 38.9
        },
        {
          "type": "RedundancyAno",
          "value": 1.78
        },
        {
          "type": "CC(ano)",
          "value": -0.032
        },
        {
          "type": "SigAno",
          "value": 0.790
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 179.535 6.440 2.278
High resolution limit [Å] 2.006 5.099 2.006
R(merge) 0.0875 0.0550 0.6556
R(meas) 0.1051 0.0654 0.7847
R(pim) 0.0575 0.0351 0.4272
CC(1/2) 0.996 0.994 0.662
CC(ano) 0.018 -0.008 -0.032
|DANO|/σ(DANO) 0.785 0.771 0.790
Completeness (spherical) [%] 61.5 99.1 9.7
Completeness (ellipsoidal) [%] 92.1 99.1 60.7
Multiplicity 3.2 3.4 3.3
Anomalous completeness (spherical) [%] 54.5 97.3 6.1
Anomalous completeness (ellipsoidal) [%] 82.1 97.3 38.9
Anomalous multiplicity 1.7 1.8 1.8


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) CC(ano) |DANO|/σ(DANO) Completeness (spherical) [%] Completeness (ellipsoidal) [%] Multiplicity Anomalous completeness (spherical) [%] Anomalous completeness (ellipsoidal) [%] Anomalous multiplicity
179.535-6.440 0.0454 0.0542 0.0293 0.996 0.059 0.746 98.9 98.9 3.3 96.2 96.2 1.7
6.440-5.099 0.0550 0.0654 0.0351 0.994 -0.008 0.771 99.1 99.1 3.4 97.3 97.3 1.8
5.099-4.446 0.0518 0.0615 0.0330 0.995 -0.002 0.755 99.0 99.0 3.4 97.0 97.0 1.8
4.446-4.038 0.0542 0.0648 0.0353 0.994 -0.003 0.771 98.4 98.4 3.3 93.6 93.6 1.7
4.038-3.741 0.0618 0.0751 0.0420 0.993 0.021 0.810 97.5 97.5 3.0 89.4 89.4 1.6
3.741-3.517 0.0728 0.0881 0.0490 0.991 0.031 0.818 97.8 97.8 4.1 89.2 89.2 1.6
3.517-3.337 0.0837 0.1037 0.0602 0.989 -0.040 0.804 97.5 97.5 2.8 80.0 80.0 1.5
3.337-3.191 0.1106 0.1348 0.0759 0.984 -0.003 0.827 98.0 98.0 3.0 85.4 85.4 1.6
3.191-3.067 0.1434 0.1734 0.0963 0.975 -0.034 0.816 98.1 98.1 3.1 87.6 87.6 1.7
3.067-2.960 0.1866 0.2245 0.1234 0.964 -0.014 0.800 98.2 98.2 3.2 88.2 88.2 1.7
2.960-2.867 0.2326 0.2779 0.1506 0.950 0.014 0.788 98.0 98.0 3.3 88.3 88.3 1.7
2.867-2.785 0.2765 0.3307 0.1796 0.932 0.001 0.790 98.2 98.2 3.3 88.8 88.8 1.7
2.785-2.711 0.3257 0.3883 0.2097 0.908 0.005 0.792 98.2 98.2 3.3 89.4 89.4 1.7
2.711-2.645 0.3833 0.4556 0.2444 0.886 0.001 0.774 97.9 97.9 3.4 89.8 89.8 1.8
2.645-2.584 0.4619 0.5498 0.2958 0.841 0.035 0.776 98.0 98.0 3.4 88.9 88.9 1.8
2.584-2.527 0.5360 0.6389 0.3449 0.791 0.027 0.772 94.8 95.3 3.3 86.5 86.9 1.7
2.527-2.467 0.6090 0.7286 0.3967 0.720 0.000 0.771 82.5 90.0 3.3 73.8 80.2 1.7
2.467-2.392 0.5780 0.6952 0.3828 0.731 -0.001 0.769 59.5 79.4 3.2 51.0 67.9 1.7
2.392-2.278 0.5243 0.6322 0.3496 0.755 0.012 0.760 33.1 70.3 3.2 25.7 54.7 1.7
2.278-2.006 0.6556 0.7847 0.4272 0.662 -0.032 0.790 9.7 60.7 3.3 6.1 38.9 1.8