Data quality metrics extracted from 8cds.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": "4a94806e13f8e6564b2ebd1c740160e3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 26.877,
    "b": 42.105,
    "c": 44.946,
    "alpha": 90.000,
    "beta": 93.055,
    "gamma": 90.000
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.71,1.36],
    "number_observations_unique": 40137,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 9.94
      },
      {
        "type": "Completeness",
        "value": 94.5
      },
      {
        "type": "Redundancy",
        "value": 6.2187
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.44,1.36],
      "number_observations_unique": 6289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.489
        },
        {
          "type": "R(meas)",
          "value": 3.071
        },
        {
          "type": "CC(1/2)",
          "value": 0.312
        }
      ]
    },
    {
      "resolution_limits": [1.54,1.44],
      "number_observations_unique": 6001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.64
        },
        {
          "type": "R(meas)",
          "value": 0.779
        },
        {
          "type": "CC(1/2)",
          "value": 0.715
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.54],
      "number_observations_unique": 5629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "R(meas)",
          "value": 0.332
        },
        {
          "type": "CC(1/2)",
          "value": 0.9229999999999999
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.66],
      "number_observations_unique": 5174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.82],
      "number_observations_unique": 4766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07400000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.09
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.04],
      "number_observations_unique": 4265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.35],
      "number_observations_unique": 3603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054000000000000006
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "CC(1/2)",
          "value": 0.9940000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.06,2.88],
      "number_observations_unique": 2816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [30.71,4.06],
      "number_observations_unique": 1594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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