Data quality metrics extracted from 8s5f.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": "b1ac4a314bfe8f7a1e025380e6680668",
  "space_group_name": "P 1 2 1",
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    "b": 86.988,
    "c": 198.228,
    "alpha": 90.00,
    "beta": 95.76,
    "gamma": 90.00
  },
  "wavelengths": [0.88560],
  "diffraction_limits_estimated": {
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    "eigenvectors": [
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      [0.00000, 1.00000, 0.00000],
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  "signal_type": "local <I/sigmaI>",
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        "type": "R(pim)",
        "value": 0.0580
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        "type": "I/SigI",
        "value": 7.73
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      {
        "type": "CompletenessSpherical",
        "value": 60.1
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      {
        "type": "CompletenessEllipsoidal",
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      {
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        "type": "CC(1/2)",
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      {
        "type": "CompletenessAnoSpherical",
        "value": 58.9
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      {
        "type": "CompletenessAnoEllipsoidal",
        "value": 92.7
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      {
        "type": "RedundancyAno",
        "value": 2.60
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      {
        "type": "CC(ano)",
        "value": -0.078
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      {
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          "value": 0.0321
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        {
          "type": "I/SigI",
          "value": 16.81
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        {
          "type": "CompletenessSpherical",
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        {
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    },
    {
      "resolution_limits": [3.429,3.319],
      "number_observations": 13546,
      "number_observations_unique": 2943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3798
        },
        {
          "type": "R(meas)",
          "value": 0.4281
        },
        {
          "type": "R(pim)",
          "value": 0.1928
        },
        {
          "type": "I/SigI",
          "value": 3.31
        },
        {
          "type": "CompletenessSpherical",
          "value": 54.1
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 90.4
        },
        {
          "type": "Redundancy",
          "value": 4.60
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 52.4
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 89.9
        },
        {
          "type": "RedundancyAno",
          "value": 2.40
        },
        {
          "type": "CC(ano)",
          "value": -0.025
        },
        {
          "type": "SigAno",
          "value": 0.721
        }
      ]
    },
    {
      "resolution_limits": [3.319,3.203],
      "number_observations": 13561,
      "number_observations_unique": 2942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4736
        },
        {
          "type": "R(meas)",
          "value": 0.5334
        },
        {
          "type": "R(pim)",
          "value": 0.2394
        },
        {
          "type": "I/SigI",
          "value": 2.75
        },
        {
          "type": "CompletenessSpherical",
          "value": 44.7
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 86.9
        },
        {
          "type": "Redundancy",
          "value": 4.61
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 42.8
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 86.2
        },
        {
          "type": "RedundancyAno",
          "value": 2.42
        },
        {
          "type": "CC(ano)",
          "value": -0.033
        },
        {
          "type": "SigAno",
          "value": 0.714
        }
      ]
    },
    {
      "resolution_limits": [3.203,3.053],
      "number_observations": 13678,
      "number_observations_unique": 2943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5634
        },
        {
          "type": "R(meas)",
          "value": 0.6338
        },
        {
          "type": "R(pim)",
          "value": 0.2835
        },
        {
          "type": "I/SigI",
          "value": 2.44
        },
        {
          "type": "CompletenessSpherical",
          "value": 29.3
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 78.5
        },
        {
          "type": "Redundancy",
          "value": 4.65
        },
        {
          "type": "CC(1/2)",
          "value": 0.854
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 27.9
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 78.7
        },
        {
          "type": "RedundancyAno",
          "value": 2.44
        },
        {
          "type": "CC(ano)",
          "value": 0.002
        },
        {
          "type": "SigAno",
          "value": 0.719
        }
      ]
    },
    {
      "resolution_limits": [3.053,2.797],
      "number_observations": 13399,
      "number_observations_unique": 2942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6318
        },
        {
          "type": "R(meas)",
          "value": 0.7139
        },
        {
          "type": "R(pim)",
          "value": 0.3254
        },
        {
          "type": "I/SigI",
          "value": 2.09
        },
        {
          "type": "CompletenessSpherical",
          "value": 13.1
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 75.9
        },
        {
          "type": "Redundancy",
          "value": 4.55
        },
        {
          "type": "CC(1/2)",
          "value": 0.768
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 12.2
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 76.0
        },
        {
          "type": "RedundancyAno",
          "value": 2.41
        },
        {
          "type": "CC(ano)",
          "value": -0.035
        },
        {
          "type": "SigAno",
          "value": 0.660
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 69.557 9.091 3.053
High resolution limit [Å] 2.797 7.176 2.797
R(merge) 0.1207 0.0654 0.6318
R(meas) 0.1347 0.0734 0.7139
R(pim) 0.0580 0.0321 0.3254
CC(1/2) 0.995 0.995 0.768
CC(ano) -0.078 -0.094 -0.035
|DANO|/σ(DANO) 0.749 0.745 0.660
Completeness (spherical) [%] 60.1 97.8 13.1
Completeness (ellipsoidal) [%] 92.7 97.8 75.9
Multiplicity 5.0 4.8 4.6
Anomalous completeness (spherical) [%] 58.9 98.0 12.2
Anomalous completeness (ellipsoidal) [%] 92.7 98.0 76.0
Anomalous multiplicity 2.6 2.6 2.4


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
69.557-9.091 0.0544 0.0605 0.0256 0.994 -0.109 0.693 98.5 98.5 5.1 99.0 99.0 2.8
9.091-7.176 0.0654 0.0734 0.0321 0.995 -0.094 0.745 97.8 97.8 4.8 98.0 98.0 2.6
7.176-6.265 0.1044 0.1159 0.0488 0.993 -0.099 0.773 99.2 99.2 5.2 99.3 99.3 2.8
6.265-5.687 0.1324 0.1463 0.0606 0.988 -0.042 0.789 99.0 99.0 5.4 99.2 99.2 2.8
5.687-5.273 0.1347 0.1488 0.0615 0.991 -0.010 0.789 99.1 99.1 5.5 99.3 99.3 2.9
5.273-4.961 0.1300 0.1435 0.0593 0.992 -0.032 0.777 99.1 99.1 5.5 99.3 99.3 2.9
4.961-4.709 0.1364 0.1506 0.0622 0.991 -0.074 0.788 99.1 99.1 5.5 99.2 99.2 2.9
4.709-4.502 0.1436 0.1606 0.0696 0.988 -0.015 0.781 99.0 99.0 6.1 99.3 99.3 2.6
4.502-4.321 0.1545 0.1727 0.0748 0.989 -0.123 0.762 96.7 96.7 6.1 96.6 96.6 2.6
4.321-4.163 0.1713 0.1917 0.0834 0.986 -0.071 0.762 93.8 93.8 4.9 93.4 93.4 2.5
4.163-4.022 0.1995 0.2231 0.0969 0.983 -0.125 0.745 90.6 91.0 5.0 90.1 90.5 2.6
4.022-3.892 0.2187 0.2447 0.1068 0.979 -0.016 0.764 86.1 92.6 5.0 85.5 92.3 2.6
3.892-3.770 0.2421 0.2710 0.1187 0.976 -0.057 0.757 81.0 92.8 4.9 80.2 92.5 2.5
3.770-3.652 0.2642 0.2963 0.1310 0.967 -0.010 0.752 73.7 92.0 4.8 72.9 91.9 2.5
3.652-3.538 0.3020 0.3392 0.1509 0.958 0.015 0.750 67.2 91.6 4.7 66.1 91.5 2.4
3.538-3.429 0.3417 0.3851 0.1735 0.956 -0.094 0.728 62.1 92.4 4.6 60.8 92.3 2.4
3.429-3.319 0.3798 0.4281 0.1928 0.948 -0.025 0.721 54.1 90.4 4.6 52.4 89.9 2.4
3.319-3.203 0.4736 0.5334 0.2394 0.904 -0.033 0.714 44.7 86.9 4.6 42.8 86.2 2.4
3.203-3.053 0.5634 0.6338 0.2835 0.854 0.002 0.719 29.3 78.5 4.7 27.9 78.7 2.4
3.053-2.797 0.6318 0.7139 0.3254 0.768 -0.035 0.660 13.1 75.9 4.6 12.2 76.0 2.4