Data quality metrics extracted from 8cj9.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": "01e7ffcd9f7250565598ab75add7ffd6",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.78,
    "b": 50.69,
    "c": 110.44,
    "alpha": 92.43,
    "beta": 90.09,
    "gamma": 108.77
  },
  "wavelengths": [0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.93],
    "number_observations_unique": 68243,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "R(meas)",
        "value": 0.144
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 6.66
      },
      {
        "type": "Completeness",
        "value": 96.1
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.04,1.93],
      "number_observations_unique": 10507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.837
        },
        {
          "type": "R(meas)",
          "value": 0.994
        },
        {
          "type": "R(pim)",
          "value": 0.501
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 91.8
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.693
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.04],
      "number_observations_unique": 10438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "R(meas)",
          "value": 0.636
        },
        {
          "type": "CC(1/2)",
          "value": 0.852
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.18],
      "number_observations_unique": 9665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "R(meas)",
          "value": 0.434
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.36],
      "number_observations_unique": 8907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.304
        },
        {
          "type": "CC(1/2)",
          "value": 0.9470
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.58],
      "number_observations_unique": 8155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.204
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.33,2.89],
      "number_observations_unique": 7244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [4.08,3.33],
      "number_observations_unique": 6031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [5.74,4.08],
      "number_observations_unique": 4698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50,5.74],
      "number_observations_unique": 2598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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