Data quality metrics extracted from 7aot.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": "cf2aa06e81d30a0701a36ae3a09500bc",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 43.504,
    "b": 49.633,
    "c": 59.903,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.82656],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.630,0.850],
    "number_observations": 630447,
    "number_observations_unique": 111218,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.033
      },
      {
        "type": "R(meas)",
        "value": 0.036
      },
      {
        "type": "R(pim)",
        "value": 0.014
      },
      {
        "type": "I/SigI",
        "value": 22.100
      },
      {
        "type": "Completeness",
        "value": 97.100
      },
      {
        "type": "Redundancy",
        "value": 5.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [0.860,0.850],
      "number_observations": 13473,
      "number_observations_unique": 4072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.813
        },
        {
          "type": "R(meas)",
          "value": 0.946
        },
        {
          "type": "R(pim)",
          "value": 0.466
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 72.400
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.537
        }
      ]
    },
    {
      "resolution_limits": [49.630,4.650],
      "number_observations": 4900,
      "number_observations_unique": 815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 68.500
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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