Data quality metrics extracted from 7k31.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": "397e5ac7f08920a3f4016dd417326242",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 151.12,
    "b": 151.12,
    "c": 117.58,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [87.470,2.850],
    "number_observations_unique": 22027,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 94.200
      },
      {
        "type": "Redundancy",
        "value": 2.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.990
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.850],
      "number_observations": 7830,
      "number_observations_unique": 3297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.010
        },
        {
          "type": "R(meas)",
          "value": 1.305
        },
        {
          "type": "R(pim)",
          "value": 0.820
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.796
        }
      ]
    },
    {
      "resolution_limits": [87.460,9.010],
      "number_observations": 1518,
      "number_observations_unique": 655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 34.000
        },
        {
          "type": "Completeness",
          "value": 90.000
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    }
  ]

}
  

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


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