Data quality metrics extracted from 7uaj.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": "9a92e396448492e240fd434dae24e008",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 84.11,
    "b": 88.68,
    "c": 109.61,
    "alpha": 106.61,
    "beta": 90.16,
    "gamma": 102.76
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [82.670,3.250],
    "number_observations": 159101,
    "number_observations_unique": 42715,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.123
      },
      {
        "type": "R(meas)",
        "value": 0.144
      },
      {
        "type": "R(pim)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 5.700
      },
      {
        "type": "Completeness",
        "value": 91.900
      },
      {
        "type": "Redundancy",
        "value": 3.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.919
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.370,3.250],
      "number_observations": 17073,
      "number_observations_unique": 4578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.689
        },
        {
          "type": "R(meas)",
          "value": 1.960
        },
        {
          "type": "R(pim)",
          "value": 0.994
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.401
        }
      ]
    },
    {
      "resolution_limits": [82.670,12.160],
      "number_observations": 3169,
      "number_observations_unique": 857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 13.600
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    }
  ]

}
  

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


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