Data quality metrics extracted from 8iau.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": "312bad303ad2aebb8f094d24b7a472a5",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 73.442,
    "b": 114.660,
    "c": 140.705,
    "alpha": 88.95,
    "beta": 88.12,
    "gamma": 76.52
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.38,2.0],
    "number_observations_unique": 293893,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "R(meas)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 8.85
      },
      {
        "type": "Completeness",
        "value": 97.0
      },
      {
        "type": "Redundancy",
        "value": 3.60
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.12,2.00],
      "number_observations_unique": 47226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.9179999999999999
        },
        {
          "type": "R(meas)",
          "value": 1.075
        },
        {
          "type": "CC(1/2)",
          "value": 0.598
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.12],
      "number_observations_unique": 44676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.5329999999999999
        },
        {
          "type": "R(meas)",
          "value": 0.632
        },
        {
          "type": "CC(1/2)",
          "value": 0.812
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.26],
      "number_observations_unique": 41786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "R(meas)",
          "value": 0.374
        },
        {
          "type": "CC(1/2)",
          "value": 0.9209999999999999
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.44],
      "number_observations_unique": 38476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.20800000000000002
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.68],
      "number_observations_unique": 34824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.45,2.99],
      "number_observations_unique": 30220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08199999999999999
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.22,3.45],
      "number_observations_unique": 25890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055999999999999994
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.95,4.22],
      "number_observations_unique": 19850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.059000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [49.38,5.95],
      "number_observations_unique": 10945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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