Data quality metrics extracted from 8aaq.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": "b8d75e62dbf8bded7ae7c5facc262d9d",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 62.119,
    "b": 66.445,
    "c": 120.262,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54184],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.130,1.800],
    "number_observations": 170679,
    "number_observations_unique": 22589,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "R(meas)",
        "value": 0.090
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 17.100
      },
      {
        "type": "Completeness",
        "value": 96.000
      },
      {
        "type": "Redundancy",
        "value": 7.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.800],
      "number_observations": 4487,
      "number_observations_unique": 981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.909
        },
        {
          "type": "R(meas)",
          "value": 1.023
        },
        {
          "type": "R(pim)",
          "value": 0.451
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 71.200
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.519
        }
      ]
    },
    {
      "resolution_limits": [60.130,8.990],
      "number_observations": 760,
      "number_observations_unique": 203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 35.300
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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