Data quality metrics extracted from 8w83.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
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      "number_observations_unique": 2228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.1958
        },
        {
          "type": "R(meas)",
          "value": 1.3141
        },
        {
          "type": "R(pim)",
          "value": 0.5375
        },
        {
          "type": "I/SigI",
          "value": 2.50
        },
        {
          "type": "CompletenessSpherical",
          "value": 48.2
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 79.9
        },
        {
          "type": "Redundancy",
          "value": 6.07
        },
        {
          "type": "CC(1/2)",
          "value": 0.695
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 46.5
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 76.8
        },
        {
          "type": "RedundancyAno",
          "value": 3.14
        },
        {
          "type": "CC(ano)",
          "value": 0.342
        },
        {
          "type": "SigAno",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [3.653,3.485],
      "number_observations": 13344,
      "number_observations_unique": 2227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.3511
        },
        {
          "type": "R(meas)",
          "value": 1.4917
        },
        {
          "type": "R(pim)",
          "value": 0.6228
        },
        {
          "type": "I/SigI",
          "value": 2.44
        },
        {
          "type": "CompletenessSpherical",
          "value": 34.4
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 81.1
        },
        {
          "type": "Redundancy",
          "value": 5.99
        },
        {
          "type": "CC(1/2)",
          "value": 0.641
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 33.3
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 78.6
        },
        {
          "type": "RedundancyAno",
          "value": 3.09
        },
        {
          "type": "CC(ano)",
          "value": 0.132
        },
        {
          "type": "SigAno",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [3.485,3.270],
      "number_observations": 12934,
      "number_observations_unique": 2226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.6188
        },
        {
          "type": "R(meas)",
          "value": 1.7907
        },
        {
          "type": "R(pim)",
          "value": 0.7531
        },
        {
          "type": "I/SigI",
          "value": 2.02
        },
        {
          "type": "CompletenessSpherical",
          "value": 21.3
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 77.7
        },
        {
          "type": "Redundancy",
          "value": 5.81
        },
        {
          "type": "CC(1/2)",
          "value": 0.611
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 20.4
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 75.0
        },
        {
          "type": "RedundancyAno",
          "value": 3.01
        },
        {
          "type": "CC(ano)",
          "value": 0.232
        },
        {
          "type": "SigAno",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.270,2.818],
      "number_observations": 13128,
      "number_observations_unique": 2228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.2371
        },
        {
          "type": "R(meas)",
          "value": 1.3580
        },
        {
          "type": "R(pim)",
          "value": 0.5509
        },
        {
          "type": "I/SigI",
          "value": 1.67
        },
        {
          "type": "CompletenessSpherical",
          "value": 6.7
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 72.8
        },
        {
          "type": "Redundancy",
          "value": 5.89
        },
        {
          "type": "CC(1/2)",
          "value": 0.593
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 6.4
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 71.8
        },
        {
          "type": "RedundancyAno",
          "value": 3.02
        },
        {
          "type": "CC(ano)",
          "value": 0.097
        },
        {
          "type": "SigAno",
          "value": 0.846
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 129.458 9.881 3.270
High resolution limit [Å] 2.818 7.824 2.818
R(merge) 0.5004 0.1297 1.2371
R(meas) 0.5466 0.1405 1.3580
R(pim) 0.2174 0.0535 0.5509
CC(1/2) 0.900 0.992 0.593
CC(ano) 0.220 -0.042 0.097
|DANO|/σ(DANO) 0.843 0.755 0.846
Completeness (spherical) [%] 47.7 100.0 6.7
Completeness (ellipsoidal) [%] 92.7 100.0 72.8
Multiplicity 6.4 6.8 5.9
Anomalous completeness (spherical) [%] 46.8 99.5 6.4
Anomalous completeness (ellipsoidal) [%] 91.6 99.5 71.8
Anomalous multiplicity 3.3 3.5 3.0


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
129.458-9.881 0.0900 0.0988 0.0400 0.990 0.382 0.725 99.7 99.7 6.0 98.3 98.3 3.2
9.881-7.824 0.1297 0.1405 0.0535 0.992 -0.042 0.755 100.0 100.0 6.8 99.5 99.5 3.5
7.824-6.826 0.2628 0.2867 0.1135 0.971 0.015 0.791 100.0 100.0 6.3 99.5 99.5 3.2
6.826-6.192 0.3702 0.4033 0.1586 0.939 0.020 0.799 100.0 100.0 6.3 99.7 99.7 3.2
6.192-5.749 0.4009 0.4341 0.1654 0.939 0.032 0.793 100.0 100.0 6.8 99.9 99.9 3.4
5.749-5.407 0.3921 0.4240 0.1604 0.951 0.073 0.818 100.0 100.0 6.9 99.9 99.9 3.5
5.407-5.133 0.3583 0.3870 0.1454 0.964 0.022 0.779 100.0 100.0 7.0 99.9 99.9 3.5
5.133-4.910 0.3452 0.3751 0.1458 0.956 0.003 0.773 100.0 100.0 6.5 99.7 99.7 3.3
4.910-4.720 0.3589 0.3900 0.1515 0.952 0.003 0.802 100.0 100.0 6.5 99.6 99.6 3.3
4.720-4.556 0.3333 0.3640 0.1448 0.955 -0.025 0.787 100.0 100.0 6.2 99.7 99.7 3.2
4.556-4.413 0.3879 0.4213 0.1631 0.955 0.046 0.800 100.0 100.0 6.6 99.7 99.7 3.3
4.413-4.286 0.4559 0.4943 0.1896 0.943 0.046 0.828 99.3 99.3 6.7 99.1 99.1 3.4
4.286-4.163 0.5869 0.6360 0.2435 0.914 0.039 0.816 93.2 95.2 6.7 93.2 95.1 3.4
4.163-4.044 0.7571 0.8218 0.3175 0.877 0.103 0.844 83.6 92.2 6.7 83.6 91.9 3.4
4.044-3.922 0.9996 1.0883 0.4270 0.859 0.110 0.866 73.9 90.2 6.5 73.2 89.0 3.3
3.922-3.794 1.3127 1.4439 0.5924 0.715 0.463 1.196 61.7 85.2 7.1 58.9 81.1 3.2
3.794-3.653 1.1958 1.3141 0.5375 0.695 0.342 0.941 48.2 79.9 7.1 46.5 76.8 3.1
3.653-3.485 1.3511 1.4917 0.6228 0.641 0.132 0.918 34.4 81.1 6.0 33.3 78.6 4.1
3.485-3.270 1.6188 1.7907 0.7531 0.611 0.232 0.987 21.3 77.7 5.8 20.4 75.0 3.0
3.270-2.818 1.2371 1.3580 0.5509 0.593 0.097 0.846 6.7 72.8 5.9 6.4 71.8 3.0