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

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "ef23f56a14a64b3024b77f4a27c09b79",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
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    "b": 128.801,
    "c": 108.220,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "diffraction_limits_estimated": {
    "eigenvalues": [2.23300, 2.04500, 2.47600],
    "eigenvectors": [
      [1.00000, 0.00000, 0.00000],
      [0.00000, 1.00000, 0.00000],
      [0.00000, 0.00000, 1.00000]
    ]
  },
  "signal_type": "local <I/sigmaI>",
  "signal_cutoff": 1.20,
  "anisotropic_diffraction": true,
  "overall_refln_statistics": {
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    "number_observations_unique": 22013,
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        "value": 0.1550
      },
      {
        "type": "R(meas)",
        "value": 0.1687
      },
      {
        "type": "R(pim)",
        "value": 0.0656
      },
      {
        "type": "I/SigI",
        "value": 6.94
      },
      {
        "type": "CompletenessSpherical",
        "value": 74.3
      },
      {
        "type": "CompletenessEllipsoidal",
        "value": 93.0
      },
      {
        "type": "Redundancy",
        "value": 6.22
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      {
        "type": "CC(1/2)",
        "value": 0.993
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      {
        "type": "CompletenessAnoSpherical",
        "value": 72.6
      },
      {
        "type": "CompletenessAnoEllipsoidal",
        "value": 91.7
      },
      {
        "type": "RedundancyAno",
        "value": 3.30
      },
      {
        "type": "CC(ano)",
        "value": -0.019
      },
      {
        "type": "SigAno",
        "value": 0.784
      }
    ]
  },
  "refln_shells": [
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      "number_observations_unique": 1100,
      "quality_factors": [
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        {
          "type": "R(meas)",
          "value": 0.0915
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        {
          "type": "R(pim)",
          "value": 0.0354
        },
        {
          "type": "I/SigI",
          "value": 15.35
        },
        {
          "type": "CompletenessSpherical",
          "value": 99.9
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        {
          "type": "CompletenessEllipsoidal",
          "value": 99.9
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        {
          "type": "Redundancy",
          "value": 6.37
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        {
          "type": "CC(1/2)",
          "value": 0.994
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        {
          "type": "CompletenessAnoSpherical",
          "value": 100.0
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        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
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        {
          "type": "RedundancyAno",
          "value": 3.67
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        {
          "type": "CC(ano)",
          "value": -0.047
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        {
          "type": "SigAno",
          "value": 0.698
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          "type": "R(merge)",
          "value": 0.1080
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        {
          "type": "R(meas)",
          "value": 0.1176
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        {
          "type": "R(pim)",
          "value": 0.0460
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        {
          "type": "I/SigI",
          "value": 13.14
        },
        {
          "type": "CompletenessSpherical",
          "value": 100.0
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 100.0
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        {
          "type": "Redundancy",
          "value": 6.42
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        {
          "type": "CC(1/2)",
          "value": 0.990
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        {
          "type": "CompletenessAnoSpherical",
          "value": 100.0
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        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
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        {
          "type": "RedundancyAno",
          "value": 3.49
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        {
          "type": "CC(ano)",
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        {
          "type": "SigAno",
          "value": 0.781
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        {
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          "value": 0.1124
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        {
          "type": "R(pim)",
          "value": 0.0428
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        {
          "type": "I/SigI",
          "value": 14.74
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        {
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        {
          "type": "CompletenessEllipsoidal",
          "value": 99.9
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        {
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          "type": "CC(1/2)",
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        {
          "type": "CompletenessAnoSpherical",
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        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
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        {
          "type": "RedundancyAno",
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        {
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        {
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        {
          "type": "I/SigI",
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        {
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        {
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        {
          "type": "CC(1/2)",
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        {
          "type": "CompletenessAnoSpherical",
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        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 99.9
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        {
          "type": "RedundancyAno",
          "value": 3.73
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        {
          "type": "CC(ano)",
          "value": -0.119
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        {
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      "quality_factors": [
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        {
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          "type": "R(pim)",
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        {
          "type": "I/SigI",
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        {
          "type": "CompletenessSpherical",
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        {
          "type": "CompletenessEllipsoidal",
          "value": 99.9
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        {
          "type": "Redundancy",
          "value": 6.86
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        {
          "type": "CC(1/2)",
          "value": 0.989
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        {
          "type": "CompletenessAnoSpherical",
          "value": 100.0
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        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 100.0
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        {
          "type": "RedundancyAno",
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        {
          "type": "CC(ano)",
          "value": 0.043
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        {
          "type": "SigAno",
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      "quality_factors": [
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          "type": "R(meas)",
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        {
          "type": "R(pim)",
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        {
          "type": "I/SigI",
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        {
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        {
          "type": "CompletenessEllipsoidal",
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        {
          "type": "CompletenessAnoSpherical",
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        {
          "type": "CompletenessAnoEllipsoidal",
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          "type": "I/SigI",
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        {
          "type": "CompletenessEllipsoidal",
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        {
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    {
      "resolution_limits": [2.480,2.423],
      "number_observations": 6080,
      "number_observations_unique": 1102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6738
        },
        {
          "type": "R(meas)",
          "value": 0.7447
        },
        {
          "type": "R(pim)",
          "value": 0.3133
        },
        {
          "type": "I/SigI",
          "value": 2.08
        },
        {
          "type": "CompletenessSpherical",
          "value": 88.5
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 90.2
        },
        {
          "type": "Redundancy",
          "value": 5.52
        },
        {
          "type": "CC(1/2)",
          "value": 0.826
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 88.7
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 90.3
        },
        {
          "type": "RedundancyAno",
          "value": 2.87
        },
        {
          "type": "CC(ano)",
          "value": 0.036
        },
        {
          "type": "SigAno",
          "value": 0.765
        }
      ]
    },
    {
      "resolution_limits": [2.423,2.353],
      "number_observations": 4566,
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6175
        },
        {
          "type": "R(meas)",
          "value": 0.7057
        },
        {
          "type": "R(pim)",
          "value": 0.3342
        },
        {
          "type": "I/SigI",
          "value": 1.91
        },
        {
          "type": "CompletenessSpherical",
          "value": 63.6
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 75.5
        },
        {
          "type": "Redundancy",
          "value": 4.15
        },
        {
          "type": "CC(1/2)",
          "value": 0.767
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 60.7
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 71.4
        },
        {
          "type": "RedundancyAno",
          "value": 2.21
        },
        {
          "type": "CC(ano)",
          "value": -0.020
        },
        {
          "type": "SigAno",
          "value": 0.736
        }
      ]
    },
    {
      "resolution_limits": [2.353,2.261],
      "number_observations": 3660,
      "number_observations_unique": 1100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5540
        },
        {
          "type": "R(meas)",
          "value": 0.6566
        },
        {
          "type": "R(pim)",
          "value": 0.3453
        },
        {
          "type": "I/SigI",
          "value": 1.80
        },
        {
          "type": "CompletenessSpherical",
          "value": 43.2
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 64.6
        },
        {
          "type": "Redundancy",
          "value": 3.33
        },
        {
          "type": "CC(1/2)",
          "value": 0.762
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 38.6
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 57.5
        },
        {
          "type": "RedundancyAno",
          "value": 1.81
        },
        {
          "type": "CC(ano)",
          "value": 0.079
        },
        {
          "type": "SigAno",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [2.261,2.079],
      "number_observations": 3148,
      "number_observations_unique": 1102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6051
        },
        {
          "type": "R(meas)",
          "value": 0.7416
        },
        {
          "type": "R(pim)",
          "value": 0.4218
        },
        {
          "type": "I/SigI",
          "value": 1.54
        },
        {
          "type": "CompletenessSpherical",
          "value": 17.0
        },
        {
          "type": "CompletenessEllipsoidal",
          "value": 65.5
        },
        {
          "type": "Redundancy",
          "value": 2.86
        },
        {
          "type": "CC(1/2)",
          "value": 0.638
        },
        {
          "type": "CompletenessAnoSpherical",
          "value": 15.4
        },
        {
          "type": "CompletenessAnoEllipsoidal",
          "value": 60.8
        },
        {
          "type": "RedundancyAno",
          "value": 1.55
        },
        {
          "type": "CC(ano)",
          "value": 0.027
        },
        {
          "type": "SigAno",
          "value": 0.759
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 64.400 6.433 2.261
High resolution limit [Å] 2.079 5.052 2.079
R(merge) 0.1550 0.1080 0.6051
R(meas) 0.1687 0.1176 0.7416
R(pim) 0.0656 0.0460 0.4218
CC(1/2) 0.993 0.990 0.638
CC(ano) -0.019 -0.027 0.027
|DANO|/σ(DANO) 0.784 0.781 0.759
Completeness (spherical) [%] 74.3 100.0 17.0
Completeness (ellipsoidal) [%] 93.0 100.0 65.5
Multiplicity 6.2 6.4 2.9
Anomalous completeness (spherical) [%] 72.6 100.0 15.4
Anomalous completeness (ellipsoidal) [%] 91.7 100.0 60.8
Anomalous multiplicity 3.3 3.5 1.6


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
64.400-6.433 0.0842 0.0915 0.0354 0.994 -0.047 0.698 99.9 99.9 6.4 100.0 100.0 3.7
6.433-5.052 0.1080 0.1176 0.0460 0.990 -0.027 0.781 100.0 100.0 6.4 100.0 100.0 3.5
5.052-4.395 0.1038 0.1124 0.0428 0.991 -0.019 0.802 99.9 99.9 6.9 100.0 100.0 3.7
4.395-3.983 0.1114 0.1204 0.0453 0.994 -0.119 0.781 100.0 100.0 7.0 99.9 99.9 3.7
3.983-3.687 0.1225 0.1326 0.0504 0.989 0.043 0.804 99.9 99.9 6.9 100.0 100.0 3.6
3.687-3.464 0.1443 0.1568 0.0608 0.987 0.056 0.868 100.0 100.0 6.6 100.0 100.0 3.5
3.464-3.288 0.1646 0.1798 0.0717 0.985 0.025 0.859 100.0 100.0 6.3 99.9 99.9 3.3
3.288-3.140 0.1918 0.2082 0.0801 0.980 -0.064 0.838 100.0 100.0 6.8 100.0 100.0 3.6
3.140-3.017 0.2448 0.2647 0.1000 0.971 0.049 0.815 100.0 100.0 7.0 99.9 99.9 3.6
3.017-2.910 0.2984 0.3223 0.1209 0.961 0.040 0.804 100.0 100.0 7.0 100.0 100.0 3.7
2.910-2.817 0.3507 0.3788 0.1420 0.951 0.066 0.811 100.0 100.0 8.1 99.9 99.9 3.7
2.817-2.736 0.4015 0.4331 0.1614 0.945 -0.017 0.741 100.0 100.0 7.1 100.0 100.0 3.7
2.736-2.662 0.4468 0.4819 0.1792 0.948 -0.059 0.775 100.0 100.0 7.1 100.0 100.0 3.7
2.662-2.596 0.5272 0.5681 0.2105 0.919 -0.089 0.738 100.0 100.0 7.2 100.0 100.0 3.7
2.596-2.537 0.6016 0.6512 0.2473 0.883 0.032 0.769 100.0 100.0 6.9 100.0 100.0 3.6
2.537-2.480 0.6678 0.7309 0.2943 0.843 0.010 0.767 99.1 99.1 7.1 99.1 99.1 3.2
2.480-2.423 0.6738 0.7447 0.3133 0.826 0.036 0.765 88.5 90.2 5.5 88.7 90.3 2.9
2.423-2.353 0.6175 0.7057 0.3342 0.767 -0.020 0.736 63.6 75.5 4.2 60.7 71.4 2.2
2.353-2.261 0.5540 0.6566 0.3453 0.762 0.079 0.763 43.2 64.6 3.3 38.6 57.5 1.8
2.261-2.079 0.6051 0.7416 0.4218 0.638 0.027 0.759 17.0 65.5 2.9 15.4 60.8 1.6