Data quality metrics extracted from 7skt.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": "9113334eec4298a43caf8ab61104252a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 60.445,
    "b": 78.453,
    "c": 135.380,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [67.879,2.048],
    "number_observations": 221300,
    "number_observations_unique": 40796,
    "quality_factors": [
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        "type": "R(merge)",
        "value": 0.0728
      },
      {
        "type": "R(meas)",
        "value": 0.0806
      },
      {
        "type": "R(pim)",
        "value": 0.0340
      },
      {
        "type": "I/SigI",
        "value": 13.91
      },
      {
        "type": "Completeness",
        "value": 98.7
      },
      {
        "type": "Redundancy",
        "value": 5.42
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      },
      {
        "type": "CompletenessAno",
        "value": 98.5
      },
      {
        "type": "RedundancyAno",
        "value": 2.85
      },
      {
        "type": "CC(ano)",
        "value": -0.225
      },
      {
        "type": "SigAno",
        "value": 0.693
      }
    ]
  },
  "refln_shells": [
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      "resolution_limits": [67.879,5.557],
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      "number_observations_unique": 2187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0247
        },
        {
          "type": "R(meas)",
          "value": 0.0275
        },
        {
          "type": "R(pim)",
          "value": 0.0119
        },
        {
          "type": "I/SigI",
          "value": 41.16
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 4.91
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        },
        {
          "type": "CompletenessAno",
          "value": 97.8
        },
        {
          "type": "RedundancyAno",
          "value": 2.75
        },
        {
          "type": "CC(ano)",
          "value": -0.338
        },
        {
          "type": "SigAno",
          "value": 0.630
        }
      ]
    },
    {
      "resolution_limits": [5.557,4.411],
      "number_observations": 11216,
      "number_observations_unique": 2112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0276
        },
        {
          "type": "R(meas)",
          "value": 0.0305
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        {
          "type": "R(pim)",
          "value": 0.0128
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        {
          "type": "I/SigI",
          "value": 41.70
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        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 5.31
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        },
        {
          "type": "CompletenessAno",
          "value": 99.1
        },
        {
          "type": "RedundancyAno",
          "value": 2.86
        },
        {
          "type": "CC(ano)",
          "value": -0.394
        },
        {
          "type": "SigAno",
          "value": 0.607
        }
      ]
    },
    {
      "resolution_limits": [4.411,3.854],
      "number_observations": 9806,
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0311
        },
        {
          "type": "R(meas)",
          "value": 0.0349
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        {
          "type": "R(pim)",
          "value": 0.0154
        },
        {
          "type": "I/SigI",
          "value": 35.07
        },
        {
          "type": "Completeness",
          "value": 96.3
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        {
          "type": "Redundancy",
          "value": 4.83
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
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        {
          "type": "CompletenessAno",
          "value": 96.3
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        {
          "type": "RedundancyAno",
          "value": 2.57
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        {
          "type": "CC(ano)",
          "value": -0.353
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        {
          "type": "SigAno",
          "value": 0.670
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      ]
    },
    {
      "resolution_limits": [3.854,3.501],
      "number_observations": 10583,
      "number_observations_unique": 2077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0416
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        {
          "type": "R(meas)",
          "value": 0.0464
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        {
          "type": "R(pim)",
          "value": 0.0201
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        {
          "type": "I/SigI",
          "value": 29.99
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        {
          "type": "Completeness",
          "value": 99.3
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        {
          "type": "Redundancy",
          "value": 5.10
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        {
          "type": "CC(1/2)",
          "value": 0.999
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        {
          "type": "CompletenessAno",
          "value": 99.1
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        {
          "type": "RedundancyAno",
          "value": 2.70
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        {
          "type": "CC(ano)",
          "value": -0.320
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        {
          "type": "SigAno",
          "value": 0.741
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      "quality_factors": [
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          "type": "R(meas)",
          "value": 0.0569
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        {
          "type": "R(pim)",
          "value": 0.0241
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        {
          "type": "I/SigI",
          "value": 24.55
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        {
          "type": "Completeness",
          "value": 99.1
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        {
          "type": "Redundancy",
          "value": 5.34
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        {
          "type": "CC(1/2)",
          "value": 0.999
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        {
          "type": "CompletenessAno",
          "value": 99.5
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        {
          "type": "RedundancyAno",
          "value": 2.81
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        {
          "type": "CC(ano)",
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        {
          "type": "SigAno",
          "value": 0.707
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    },
    {
      "resolution_limits": [3.250,3.059],
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      "number_observations_unique": 2064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0792
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        {
          "type": "R(meas)",
          "value": 0.0873
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        {
          "type": "R(pim)",
          "value": 0.0361
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        {
          "type": "I/SigI",
          "value": 19.26
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        {
          "type": "Completeness",
          "value": 99.5
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        {
          "type": "Redundancy",
          "value": 5.56
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        {
          "type": "CC(1/2)",
          "value": 0.998
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        {
          "type": "CompletenessAno",
          "value": 99.2
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        {
          "type": "RedundancyAno",
          "value": 2.93
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        {
          "type": "CC(ano)",
          "value": -0.136
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        {
          "type": "SigAno",
          "value": 0.726
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      ]
    },
    {
      "resolution_limits": [3.059,2.906],
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      "number_observations_unique": 2029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1077
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        {
          "type": "R(meas)",
          "value": 0.1183
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        {
          "type": "R(pim)",
          "value": 0.0484
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        {
          "type": "I/SigI",
          "value": 14.85
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        {
          "type": "Completeness",
          "value": 99.7
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        {
          "type": "Redundancy",
          "value": 5.76
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        {
          "type": "CC(1/2)",
          "value": 0.997
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        {
          "type": "CompletenessAno",
          "value": 99.6
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        {
          "type": "RedundancyAno",
          "value": 3.02
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        {
          "type": "CC(ano)",
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        {
          "type": "SigAno",
          "value": 0.693
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      ]
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    {
      "resolution_limits": [2.906,2.779],
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      "quality_factors": [
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          "type": "R(merge)",
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        {
          "type": "R(meas)",
          "value": 0.1927
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        {
          "type": "R(pim)",
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        {
          "type": "I/SigI",
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          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
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        {
          "type": "CompletenessAno",
          "value": 96.3
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        {
          "type": "RedundancyAno",
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          "type": "CC(ano)",
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        {
          "type": "SigAno",
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      "quality_factors": [
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          "type": "R(meas)",
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        {
          "type": "I/SigI",
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          "type": "CC(1/2)",
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        {
          "type": "CompletenessAno",
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        {
          "type": "RedundancyAno",
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          "type": "R(pim)",
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          "type": "I/SigI",
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        {
          "type": "CC(1/2)",
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        {
          "type": "CompletenessAno",
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          "type": "SigAno",
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      "quality_factors": [
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          "type": "R(meas)",
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          "type": "Redundancy",
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        {
          "type": "CC(1/2)",
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        {
          "type": "CompletenessAno",
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          "type": "R(meas)",
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        {
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          "type": "Redundancy",
          "value": 5.60
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        },
        {
          "type": "CompletenessAno",
          "value": 98.7
        },
        {
          "type": "RedundancyAno",
          "value": 2.90
        },
        {
          "type": "CC(ano)",
          "value": -0.049
        },
        {
          "type": "SigAno",
          "value": 0.660
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 67.879 5.557 2.083
High resolution limit [Å] 2.048 4.411 2.048
R(merge) 0.0728 0.0276 1.0468
R(meas) 0.0806 0.0305 1.1543
R(pim) 0.0340 0.0128 0.4807
CC(1/2) 0.999 1.000 0.896
CC(ano) -0.225 -0.394 -0.049
|DANO|/σ(DANO) 0.693 0.607 0.660
Completeness [%] 98.7 99.2 98.6
Multiplicity 5.4 5.3 5.6
Anomalous completeness [%] 98.5 99.1 98.7
Anomalous multiplicity 2.9 2.9 2.9


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 [%] Multiplicity Anomalous completeness [%] Anomalous multiplicity
67.879-5.557 0.0247 0.0275 0.0119 1.000 -0.338 0.630 97.4 4.9 97.8 2.8
5.557-4.411 0.0276 0.0305 0.0128 1.000 -0.394 0.607 99.2 5.3 99.1 2.9
4.411-3.854 0.0311 0.0349 0.0154 0.999 -0.353 0.670 96.3 4.8 96.3 2.6
3.854-3.501 0.0416 0.0464 0.0201 0.999 -0.320 0.741 99.3 5.1 99.1 2.7
3.501-3.250 0.0514 0.0569 0.0241 0.999 -0.209 0.707 99.1 5.3 99.5 2.8
3.250-3.059 0.0792 0.0873 0.0361 0.998 -0.136 0.726 99.5 5.6 99.2 2.9
3.059-2.906 0.1077 0.1183 0.0484 0.997 -0.129 0.693 99.7 5.8 99.6 3.0
2.906-2.779 0.1732 0.1927 0.0825 0.993 -0.134 0.736 96.3 5.2 96.3 2.7
2.779-2.672 0.2204 0.2452 0.1056 0.991 -0.087 0.734 99.6 5.3 99.5 2.8
2.672-2.580 0.2482 0.2737 0.1138 0.987 -0.007 0.700 99.5 5.6 99.4 2.9
2.580-2.499 0.3101 0.3416 0.1415 0.980 -0.055 0.686 99.7 5.6 99.2 3.0
2.499-2.428 0.3613 0.3972 0.1631 0.971 -0.073 0.691 99.2 5.7 98.6 3.0
2.428-2.364 0.3980 0.4378 0.1801 0.971 -0.064 0.663 99.1 5.7 98.8 3.0
2.364-2.306 0.4439 0.4875 0.1993 0.973 -0.018 0.685 99.9 5.8 99.6 3.0
2.306-2.254 0.6317 0.6963 0.2895 0.940 -0.086 0.792 98.6 5.6 97.6 2.9
2.254-2.206 0.5897 0.6496 0.2684 0.938 -0.056 0.697 98.7 5.7 98.4 3.0
2.206-2.162 0.8661 0.9658 0.4182 0.914 -0.050 0.674 95.4 5.1 95.7 2.7
2.162-2.121 0.8266 0.9177 0.3930 0.916 -0.034 0.691 99.6 5.3 99.4 2.8
2.121-2.083 1.1094 1.2260 0.5152 0.843 -0.044 0.661 99.0 5.5 98.8 2.9
2.083-2.048 1.0468 1.1543 0.4807 0.896 -0.049 0.660 98.6 5.6 98.7 2.9